#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:19:57 +0300 (Sun, 05 May 2024) $
#$Revision: 291598 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/82/7248248.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_7248248
loop_
_publ_author_name
'Röβ-Ohlenroth, Richard'
'Knippen, Katharina'
'Kraft, Maryana'
'Volkmer, Dirk'
_publ_section_title
;
 Enantioselective enrichment of chiral 1-phenylethanol in the
 camphor-based chiral metal--organic framework CFA-22
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2051
_journal_page_last               2055
_journal_paper_doi               10.1039/D4CE00181H
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C39 H48 Cl Cu N6 O4'
_chemical_formula_weight         763.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-18 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5467(12)
_cell_length_b                   17.9284(18)
_cell_length_c                   19.841(2)
_cell_measurement_reflns_used    3291
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      14.93
_cell_measurement_theta_min      2.34
_cell_volume                     4107.4(7)
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture APEX 3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        18.864
_diffrn_reflns_theta_max         18.864
_diffrn_reflns_theta_min         2.272
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.7282
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 742 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         3244
_refine_ls_number_restraints     568
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.1241
_refine_ls_shift/su_max          0.806
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2058P)²+22.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3243
_refine_ls_wR_factor_ref         0.3559
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2396
_reflns_number_total             3244
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00181h2.cif
_cod_data_source_block           mo_ks540a_7_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7248247--7248255.cif.'
_cod_database_code               7248248
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
Cu Cu 0.1897(4) 0.6433(2) 0.66002(18) 0.1177(18) Uani 1 1 d . U . . .
N1 N 0.1667(18) 0.6970(7) 0.5801(5) 0.098(7) Uani 1 1 d G . . . .
N2 N 0.1842(19) 0.6582(7) 0.5185(7) 0.112(8) Uani 1 1 d G . . . .
H2 H 0.184016 0.609513 0.513201 0.134 Uiso 1 1 calc R U . . .
C7 C 0.2022(18) 0.7119(9) 0.4669(5) 0.097(8) Uani 1 1 d DG . . . .
C8 C 0.1957(18) 0.7839(8) 0.4966(6) 0.078(6) Uani 1 1 d G . . . .
C9 C 0.1738(18) 0.7746(7) 0.5666(6) 0.077(6) Uani 1 1 d G . . . .
N3 N 0.241(2) 0.4171(10) 0.2238(9) 0.143(9) Uani 1 1 d G . . . .
N4 N 0.2960(19) 0.4828(12) 0.2473(8) 0.121(7) Uani 1 1 d G . . . .
H4 H 0.369489 0.494340 0.241749 0.145 Uiso 1 1 calc R U . . .
C18 C 0.212(2) 0.5267(9) 0.2814(10) 0.135(10) Uani 1 1 d DG . . . .
C19 C 0.105(2) 0.4881(15) 0.2790(12) 0.156(12) Uani 1 1 d G . . . .
C20 C 0.122(2) 0.4203(13) 0.2433(12) 0.148(11) Uani 1 1 d G . . . .
N5 N 0.484(2) 0.8844(11) 0.2205(13) 0.153(11) Uani 1 1 d G . . . .
N6 N 0.429(2) 0.8467(13) 0.2746(10) 0.148(9) Uani 1 1 d G U . . .
H6 H 0.406093 0.866933 0.312850 0.177 Uiso 1 1 calc R U . . .
C29 C 0.416(2) 0.7706(12) 0.2562(12) 0.129(10) Uani 1 1 d DG . . . .
C30 C 0.463(2) 0.7613(12) 0.1907(12) 0.133(10) Uani 1 1 d G . . . .
C31 C 0.505(2) 0.8316(15) 0.1686(10) 0.171(14) Uani 1 1 d G . . . .
C1 C 0.2480(18) 0.5985(8) 0.3092(8) 0.108(9) Uani 1 1 d DG . . . .
C2 C 0.2073(16) 0.6205(9) 0.3720(8) 0.105(8) Uani 1 1 d G . . . .
H2A H 0.160962 0.587459 0.398001 0.126 Uiso 1 1 calc R U . . .
C3 C 0.2343(16) 0.6909(9) 0.3968(6) 0.091(7) Uani 1 1 d DG . . . .
C4 C 0.3020(16) 0.7392(7) 0.3588(8) 0.106(8) Uani 1 1 d G . . . .
H4A H 0.320507 0.787317 0.375797 0.128 Uiso 1 1 calc R U . . .
C5 C 0.3427(16) 0.7172(9) 0.2960(8) 0.099(7) Uani 1 1 d DG . . . .
C6 C 0.3157(17) 0.6468(10) 0.2711(6) 0.114(9) Uani 1 1 d G . . . .
H6A H 0.343512 0.631760 0.228182 0.137 Uiso 1 1 calc R U . . .
C10 C 0.162(2) 0.8439(13) 0.6000(12) 0.087(6) Uani 1 1 d D . . . .
C11 C 0.250(2) 0.8868(14) 0.5539(12) 0.099(6) Uani 1 1 d D . . . .
C12 C 0.188(2) 0.8632(15) 0.4867(11) 0.093(6) Uani 1 1 d D . . . .
H12 H 0.223837 0.882452 0.444230 0.111 Uiso 1 1 calc R U . . .
C13 C 0.067(2) 0.8892(17) 0.5004(12) 0.104(9) Uani 1 1 d D . . . .
H13A H 0.057621 0.942717 0.489307 0.125 Uiso 1 1 calc R U . . .
H13B H 0.009760 0.860035 0.473857 0.125 Uiso 1 1 calc R U . . .
C14 C 0.051(2) 0.8762(15) 0.5740(11) 0.090(7) Uani 1 1 d D . . . .
H14A H -0.014099 0.841003 0.581890 0.108 Uiso 1 1 calc R U . . .
H14B H 0.032950 0.923664 0.597277 0.108 Uiso 1 1 calc R U . . .
C15 C 0.186(3) 0.8458(15) 0.6731(13) 0.107(8) Uani 1 1 d . U . . .
H15A H 0.122013 0.822058 0.697470 0.160 Uiso 1 1 calc R U . . .
H15B H 0.193631 0.897747 0.687932 0.160 Uiso 1 1 calc R U . . .
H15C H 0.258103 0.818963 0.682459 0.160 Uiso 1 1 calc R U . . .
C16 C 0.243(4) 0.9793(16) 0.561(2) 0.176(17) Uani 1 1 d . . . . .
H16A H 0.162062 0.995299 0.557498 0.263 Uiso 1 1 calc R U . . .
H16B H 0.288908 1.002623 0.525678 0.263 Uiso 1 1 calc R U . . .
H16C H 0.273466 0.994205 0.605470 0.263 Uiso 1 1 calc R U . . .
C17 C 0.382(3) 0.860(3) 0.5624(18) 0.145(12) Uani 1 1 d . . . . .
H17A H 0.432976 0.893883 0.537973 0.218 Uiso 1 1 calc R U . . .
H17B H 0.389917 0.809302 0.544019 0.218 Uiso 1 1 calc R U . . .
H17C H 0.402274 0.859594 0.610266 0.218 Uiso 1 1 calc R U . . .
C21 C 0.019(4) 0.384(2) 0.2294(17) 0.169(10) Uani 1 1 d D . . . .
C22 C -0.031(5) 0.403(2) 0.302(2) 0.185(11) Uani 1 1 d D . . . .
C23 C -0.023(5) 0.489(2) 0.292(2) 0.191(12) Uani 1 1 d D . . . .
H23 H -0.050267 0.520938 0.330384 0.229 Uiso 1 1 calc R U . . .
C24 C 0.023(5) 0.298(2) 0.214(3) 0.23(2) Uani 1 1 d . . . . .
H24A H -0.052457 0.281802 0.195471 0.339 Uiso 1 1 calc R U . . .
H24B H 0.038575 0.270008 0.255349 0.339 Uiso 1 1 calc R U . . .
H24C H 0.083519 0.287281 0.180665 0.339 Uiso 1 1 calc R U . . .
C25 C -0.157(5) 0.387(3) 0.298(3) 0.229(17) Uani 1 1 d . U . . .
H25A H -0.196385 0.426293 0.273142 0.343 Uiso 1 1 calc R U . . .
H25B H -0.189194 0.383754 0.343927 0.343 Uiso 1 1 calc R U . . .
H25C H -0.168747 0.338854 0.275241 0.343 Uiso 1 1 calc R U . . .
C26 C 0.021(5) 0.359(3) 0.364(2) 0.200(15) Uani 1 1 d . U . . .
H26A H -0.021345 0.373225 0.405054 0.300 Uiso 1 1 calc R U . . .
H26B H 0.102830 0.372021 0.369246 0.300 Uiso 1 1 calc R U . . .
H26C H 0.012884 0.305645 0.356271 0.300 Uiso 1 1 calc R U . . .
C27 C -0.032(5) 0.443(2) 0.184(2) 0.188(13) Uani 1 1 d D U . . .
H27A H 0.024260 0.456001 0.148807 0.226 Uiso 1 1 calc R U . . .
H27B H -0.102249 0.422464 0.162205 0.226 Uiso 1 1 calc R U . . .
C28 C -0.064(5) 0.511(3) 0.223(3) 0.229(19) Uani 1 1 d D . . . .
H28A H -0.148423 0.520798 0.222416 0.275 Uiso 1 1 calc R U . . .
H28B H -0.022456 0.556017 0.206445 0.275 Uiso 1 1 calc R U . . .
C32 C 0.547(4) 0.836(2) 0.103(2) 0.166(11) Uani 1 1 d D . . . .
C33 C 0.576(3) 0.7502(19) 0.100(2) 0.152(9) Uani 1 1 d D . . . .
C34 C 0.457(3) 0.722(2) 0.1263(14) 0.124(8) Uani 1 1 d D . . . .
H34 H 0.447805 0.666657 0.129145 0.149 Uiso 1 1 calc R U . . .
C35 C 0.384(3) 0.760(2) 0.0752(16) 0.149(11) Uani 1 1 d D . . . .
H35A H 0.379314 0.729689 0.033649 0.179 Uiso 1 1 calc R U . . .
H35B H 0.304974 0.768104 0.092780 0.179 Uiso 1 1 calc R U . . .
C36 C 0.441(4) 0.831(2) 0.061(2) 0.191(16) Uani 1 1 d D . . . .
H36A H 0.388050 0.873166 0.072924 0.230 Uiso 1 1 calc R U . . .
H36B H 0.460451 0.835179 0.012919 0.230 Uiso 1 1 calc R U . . .
C37 C 0.623(4) 0.899(3) 0.083(2) 0.195(17) Uani 1 1 d . . . . .
H37A H 0.575417 0.941835 0.069507 0.293 Uiso 1 1 calc R U . . .
H37B H 0.671936 0.884077 0.044473 0.293 Uiso 1 1 calc R U . . .
H37C H 0.672776 0.913154 0.120729 0.293 Uiso 1 1 calc R U . . .
C38 C 0.595(4) 0.722(2) 0.0229(19) 0.160(13) Uani 1 1 d . U . . .
H38A H 0.678121 0.720321 0.012962 0.240 Uiso 1 1 calc R U . . .
H38B H 0.556566 0.756226 -0.008224 0.240 Uiso 1 1 calc R U . . .
H38C H 0.562108 0.671763 0.017668 0.240 Uiso 1 1 calc R U . . .
C39 C 0.671(4) 0.738(3) 0.143(2) 0.193(15) Uani 1 1 d . U . . .
H39A H 0.652877 0.756617 0.188199 0.289 Uiso 1 1 calc R U . . .
H39B H 0.738621 0.765541 0.125345 0.289 Uiso 1 1 calc R U . . .
H39C H 0.689008 0.685035 0.144843 0.289 Uiso 1 1 calc R U . . .
ClA Cl 0.4125(17) 1.0051(11) 0.3715(9) 0.112(9) Uiso 0.45(2) 1 d D . P . .
ClB Cl 0.536(2) 0.9875(13) 0.4130(13) 0.180(11) Uiso 0.55(2) 1 d D . P . .
O1 O 0.452(3) 0.9279(16) 0.3906(16) 0.201(12) Uiso 1 1 d D . . . .
O2 O 0.443(3) 1.0371(18) 0.4393(15) 0.201(12) Uiso 1 1 d D . . . .
O4A O 0.285(3) 1.011(4) 0.363(3) 0.17(2) Uiso 0.45(2) 1 d D . P . .
O4B O 0.619(4) 0.991(3) 0.473(2) 0.19(2) Uiso 0.55(2) 1 d D . P . .
O3 O 0.527(3) 1.019(4) 0.341(2) 0.39(3) 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'
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'
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
N3 Cu N1 160.2(9) 2_565 . ?
N2 N1 C9 108.0 . . ?
N2 N1 Cu 117.2(8) . . ?
C9 N1 Cu 130.9(8) . . ?
N1 N2 C7 108.0 . . ?
N1 N2 H2 126.0 . . ?
C7 N2 H2 126.0 . . ?
C8 C7 N2 108.0 . . ?
C8 C7 C3 129.2(13) . . ?
N2 C7 C3 122.5(13) . . ?
C9 C8 C7 108.0 . . ?
C9 C8 C12 103.8(13) . . ?
C7 C8 C12 147.6(13) . . ?
C10 C9 N1 140.1(13) . . ?
C10 C9 C8 111.9(13) . . ?
N1 C9 C8 108.0 . . ?
N4 N3 C20 108.0 . . ?
N4 N3 Cu 121.0(14) . 2_564 ?
C20 N3 Cu 129.0(14) . 2_564 ?
N3 N4 C18 108.0 . . ?
N3 N4 H4 126.0 . . ?
C18 N4 H4 126.0 . . ?
C19 C18 N4 108.0 . . ?
C19 C18 C1 133.7(18) . . ?
N4 C18 C1 118.3(18) . . ?
C20 C19 C18 108.0 . . ?
C20 C19 C23 104(2) . . ?
C18 C19 C23 148(2) . . ?
C21 C20 C19 112(2) . . ?
C21 C20 N3 139(2) . . ?
C19 C20 N3 108.0 . . ?
N6 N5 C31 108.0 . . ?
C29 N6 N5 108.0 . . ?
C29 N6 H6 126.0 . . ?
N5 N6 H6 126.0 . . ?
N6 C29 C30 108.0 . . ?
N6 C29 C5 122.4(18) . . ?
C30 C29 C5 128.5(18) . . ?
C31 C30 C29 108.0 . . ?
C31 C30 C34 100(2) . . ?
C29 C30 C34 147(2) . . ?
C32 C31 C30 117(2) . . ?
C32 C31 N5 135(2) . . ?
C30 C31 N5 108.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C18 119.5(15) . . ?
C6 C1 C18 120.3(15) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C7 119.3(14) . . ?
C2 C3 C7 120.4(14) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C29 121.3(15) . . ?
C4 C5 C29 118.7(15) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
C9 C10 C15 118(2) . . ?
C9 C10 C14 105(2) . . ?
C15 C10 C14 119(2) . . ?
C9 C10 C11 95.4(18) . . ?
C15 C10 C11 116(2) . . ?
C14 C10 C11 100(2) . . ?
C10 C11 C12 93.8(19) . . ?
C10 C11 C17 114(2) . . ?
C12 C11 C17 116(2) . . ?
C10 C11 C16 114(2) . . ?
C12 C11 C16 109(3) . . ?
C17 C11 C16 110(3) . . ?
C8 C12 C13 110(2) . . ?
C8 C12 C11 96.9(17) . . ?
C13 C12 C11 101(2) . . ?
C8 C12 H12 115.6 . . ?
C13 C12 H12 115.6 . . ?
C11 C12 H12 115.6 . . ?
C14 C13 C12 104.1(19) . . ?
C14 C13 H13A 110.9 . . ?
C12 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 109.0 . . ?
C13 C14 C10 107(2) . . ?
C13 C14 H14A 110.3 . . ?
C10 C14 H14A 110.3 . . ?
C13 C14 H14B 110.4 . . ?
C10 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.4 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 C27 98(4) . . ?
C20 C21 C22 92(3) . . ?
C27 C21 C22 104(3) . . ?
C20 C21 C24 118(4) . . ?
C27 C21 C24 125(4) . . ?
C22 C21 C24 113(4) . . ?
C25 C22 C23 104(5) . . ?
C25 C22 C26 108(4) . . ?
C23 C22 C26 125(4) . . ?
C25 C22 C21 105(4) . . ?
C23 C22 C21 94(3) . . ?
C26 C22 C21 118(4) . . ?
C28 C23 C19 99(4) . . ?
C28 C23 C22 111(4) . . ?
C19 C23 C22 94(3) . . ?
C28 C23 H23 116.5 . . ?
C19 C23 H23 116.5 . . ?
C22 C23 H23 116.5 . . ?
C21 C24 H24A 109.4 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 110.1 . . ?
C22 C25 H25B 110.5 . . ?
H25A C25 H25B 108.6 . . ?
C22 C25 H25C 110.3 . . ?
H25A C25 H25C 108.7 . . ?
H25B C25 H25C 108.7 . . ?
C22 C26 H26A 109.4 . . ?
C22 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.7 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C21 111(4) . . ?
C28 C27 H27A 109.3 . . ?
C21 C27 H27A 109.4 . . ?
C28 C27 H27B 109.5 . . ?
C21 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C23 100(4) . . ?
C27 C28 H28A 111.7 . . ?
C23 C28 H28A 111.7 . . ?
C27 C28 H28B 111.8 . . ?
C23 C28 H28B 111.9 . . ?
H28A C28 H28B 109.5 . . ?
C31 C32 C36 103(4) . . ?
C31 C32 C37 119(4) . . ?
C36 C32 C37 112(4) . . ?
C31 C32 C33 93(3) . . ?
C36 C32 C33 96(4) . . ?
C37 C32 C33 128(4) . . ?
C39 C33 C34 116(3) . . ?
C39 C33 C32 107(4) . . ?
C34 C33 C32 97(3) . . ?
C39 C33 C38 114(3) . . ?
C34 C33 C38 110(3) . . ?
C32 C33 C38 112(3) . . ?
C30 C34 C35 114(3) . . ?
C30 C34 C33 95(3) . . ?
C35 C34 C33 97(3) . . ?
C30 C34 H34 115.8 . . ?
C35 C34 H34 115.8 . . ?
C33 C34 H34 115.7 . . ?
C36 C35 C34 106(3) . . ?
C36 C35 H35A 110.5 . . ?
C34 C35 H35A 110.5 . . ?
C36 C35 H35B 110.6 . . ?
C34 C35 H35B 110.4 . . ?
H35A C35 H35B 108.7 . . ?
C35 C36 C32 108(4) . . ?
C35 C36 H36A 110.0 . . ?
C32 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
C32 C36 H36B 110.2 . . ?
H36A C36 H36B 108.4 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.6 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.4 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.4 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 109.4 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 ClA O4A 146(3) . . ?
O3 ClA O2 96(3) . . ?
O4A ClA O2 108(3) . . ?
O3 ClA O1 89(3) . . ?
O4A ClA O1 113(3) . . ?
O2 ClA O1 93(2) . . ?
O3 ClA ClB 58.2(13) . . ?
O4A ClA ClB 156(3) . . ?
O2 ClA ClB 55.6(11) . . ?
O1 ClA ClB 56.1(11) . . ?
O2 ClB O1 94(2) . . ?
O2 ClB O4B 99(3) . . ?
O1 ClB O4B 131(3) . . ?
O2 ClB O3 93(3) . . ?
O1 ClB O3 87(3) . . ?
O4B ClB O3 139(3) . . ?
O2 ClB ClA 56.4(12) . . ?
O1 ClB ClA 56.3(12) . . ?
O4B ClB ClA 155(3) . . ?
O3 ClB ClA 54.3(12) . . ?
ClB O1 ClA 67.6(17) . . ?
ClB O2 ClA 68.0(18) . . ?
ClA O3 ClB 67.5(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
Cu N3 1.850(16) 2_565 ?
Cu N1 1.875(11) . ?
N1 N2 1.4200 . ?
N1 C9 1.4200 . ?
N2 C7 1.4200 . ?
N2 H2 0.8800 . ?
C7 C8 1.4200 . ?
C7 C3 1.488(13) . ?
C8 C9 1.4200 . ?
C8 C12 1.44(3) . ?
C9 C10 1.41(3) . ?
N3 N4 1.4200 . ?
N3 C20 1.4200 . ?
N4 C18 1.4200 . ?
N4 H4 0.8800 . ?
C18 C19 1.4200 . ?
C18 C1 1.459(16) . ?
C19 C20 1.4200 . ?
C19 C23 1.50(5) . ?
C20 C21 1.38(5) . ?
N5 N6 1.4200 . ?
N5 C31 1.4200 . ?
N6 C29 1.4200 . ?
N6 H6 0.8800 . ?
C29 C30 1.4200 . ?
C29 C5 1.501(17) . ?
C30 C31 1.4200 . ?
C30 C34 1.46(4) . ?
C31 C32 1.40(4) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6A 0.9500 . ?
C10 C15 1.48(3) . ?
C10 C14 1.50(2) . ?
C10 C11 1.57(2) . ?
C11 C12 1.57(2) . ?
C11 C17 1.60(4) . ?
C11 C16 1.67(4) . ?
C12 C13 1.50(2) . ?
C12 H12 1.0000 . ?
C13 C14 1.49(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C27 1.50(3) . ?
C21 C22 1.59(3) . ?
C21 C24 1.59(5) . ?
C22 C25 1.49(6) . ?
C22 C23 1.56(3) . ?
C22 C26 1.58(6) . ?
C23 C28 1.49(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9879 . ?
C25 H25B 0.9882 . ?
C25 H25C 0.9880 . ?
C26 H26A 0.9801 . ?
C26 H26B 0.9801 . ?
C26 H26C 0.9801 . ?
C27 C28 1.50(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C32 C36 1.48(3) . ?
C32 C37 1.50(6) . ?
C32 C33 1.57(3) . ?
C33 C39 1.41(5) . ?
C33 C34 1.55(3) . ?
C33 C38 1.63(5) . ?
C34 C35 1.48(3) . ?
C34 H34 1.0000 . ?
C35 C36 1.46(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9801 . ?
C37 H37B 0.9801 . ?
C37 H37C 0.9801 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
ClA O3 1.47(3) . ?
ClA O4A 1.49(3) . ?
ClA O2 1.50(2) . ?
ClA O1 1.51(2) . ?
ClA ClB 1.68(3) . ?
ClB O2 1.49(2) . ?
ClB O1 1.50(2) . ?
ClB O4B 1.53(3) . ?
ClB O3 1.54(3) . ?
