#------------------------------------------------------------------------------
#$Date: 2015-06-07 02:58:37 +0300 (Sun, 07 Jun 2015) $
#$Revision: 138695 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/50/7035067.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_7035067
loop_
_publ_author_name
'Beyeh, Ngong Kodiah'
'Puttreddy, Rakesh'
_publ_section_title
;
 Methylresorcinarene: a reaction vessel to control the coordination
 geometry of copper(ii) in pyridine N-oxide copper(ii) complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9881
_journal_page_last               9886
_journal_paper_doi               10.1039/c5dt01143d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C10 H10 Cl2 Cu N2 O2, 2(C40 H48 O8), 2(C H4 O), 2(C H3 O)'
_chemical_formula_sum            'C94 H120 Cl2 Cu N2 O22'
_chemical_formula_weight         1764.35
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_audit_update_record
;
2015-03-16 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                105.26(3)
_cell_angle_beta                 101.94(3)
_cell_angle_gamma                97.56(3)
_cell_formula_units_Z            1
_cell_length_a                   12.163(2)
_cell_length_b                   12.630(3)
_cell_length_c                   16.953(3)
_cell_measurement_temperature    170.0
_cell_volume                     2409.9(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.1546
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30183
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.502
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0832 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.8369.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       needle
_exptl_crystal_F_000             937
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         8720
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      2.442
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0765
_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)+(0.1028P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5243
_reflns_number_total             8720
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01143d2.cif
_cod_data_source_block           IV
_cod_depositor_comments
'Adding full bibliography for 7035064--7035069.cif.'
_cod_original_cell_volume        2410.0(9)
_cod_database_code               7035067
_shelxl_version_number           2013-4
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H3 of O3, H5 of O5, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H8 of O8, H4 of O4, H15 of O15, All C(H,H,H,H,H,H)
  groups, All Cl(H) groups
2. Restrained distances
 O15-H15
 0.85 with sigma of 0.02
 O5-O6
 0.85 with sigma of 0.02
 H5-O5
 0.85 with sigma of 0.02
 O3-H3
 0.85 with sigma of 0.02
 O10-C47
 1.47 with sigma of 0.02
 H7-O7
 0.85 with sigma of 0.02
 O6-H6
 0.85 with sigma of 0.02
 H8-O8
 0.85 with sigma of 0.02
 H2-O2
 0.85 with sigma of 0.02
 H5-O5
 0.85 with sigma of 0.02
 O11-C47
 1.45 with sigma of 0.02
 O10-C47
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O11) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Fixed Sof: O10(0.85) O11(0.15) H47A(0.85) H47B(0.85) H47C(0.85) H47D(0.15)
 H47E(0.15) H47F(0.15)
5.a Me refined with riding coordinates:
 C47(H47A,H47B,H47C), C47(H47D,H47E,H47F)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C46(H46A,H46B,H46C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.0000 1.0000 0.0000 0.0291(2) Uani 1 2 d S T P . .
Cl1 Cl 0.11554(10) 1.03194(11) -0.08128(7) 0.0379(3) Uani 1 1 d . . . . .
H1 H -0.085(5) 1.050(5) 0.225(4) 0.057 Uiso 1 1 d R . . . .
O3 O -0.1715(2) 0.5319(3) 0.3297(2) 0.0311(8) Uani 1 1 d D . . . .
H3 H -0.218(3) 0.477(3) 0.297(3) 0.037 Uiso 1 1 d DR . . . .
O6 O 0.4195(3) 0.8418(3) 0.10996(18) 0.0304(7) Uani 1 1 d D . . . .
O2 O -0.2111(3) 0.7314(3) 0.30118(19) 0.0296(7) Uani 1 1 d D . . . .
H2 H -0.196(4) 0.678(3) 0.319(3) 0.035 Uiso 1 1 d DR . . . .
H6 H 0.373(3) 0.858(4) 0.073(2) 0.035 Uiso 1 1 d DR . . . .
O1 O -0.0481(3) 1.0806(3) 0.2768(2) 0.0287(7) Uani 1 1 d . . . . .
O8 O 0.1380(3) 1.2133(3) 0.26355(19) 0.0289(7) Uani 1 1 d D . . . .
H8 H 0.077(3) 1.185(4) 0.273(3) 0.043 Uiso 1 1 d DR . . . .
O4 O 0.1016(3) 0.3720(3) 0.18967(18) 0.0249(7) Uani 1 1 d . . . . .
H4 H 0.108(4) 0.322(4) 0.207(3) 0.037 Uiso 1 1 d R . . . .
O9 O 0.0875(3) 0.8869(3) 0.0173(2) 0.0378(8) Uani 1 1 d . . . . .
C29 C 0.5411(4) 0.9583(4) 0.3757(3) 0.0235(10) Uani 1 1 d . . . . .
H29A H 0.504(4) 0.941(4) 0.411(3) 0.028 Uiso 1 1 d R . . . .
H29B H 0.592(4) 0.908(4) 0.375(2) 0.028 Uiso 1 1 d R . . . .
C30 C 0.6060(5) 1.0768(5) 0.4151(3) 0.0362(12) Uani 1 1 d . . . . .
H30A H 0.653(5) 1.096(5) 0.384(3) 0.054 Uiso 1 1 d R . . . .
H30B H 0.650(5) 1.092(4) 0.476(4) 0.054 Uiso 1 1 d R . . . .
H30C H 0.558(5) 1.129(5) 0.415(3) 0.054 Uiso 1 1 d R . . . .
C40 C 0.3157(4) 1.2462(4) 0.5146(3) 0.0317(11) Uani 1 1 d . . . . .
H40A H 0.368(4) 1.248(4) 0.481(3) 0.048 Uiso 1 1 d R . . . .
H40B H 0.365(4) 1.270(4) 0.583(3) 0.048 Uiso 1 1 d R . . . .
H40C H 0.269(5) 1.295(5) 0.510(3) 0.048 Uiso 1 1 d R . . . .
C20 C 0.3415(4) 0.4813(4) 0.4193(3) 0.0378(12) Uani 1 1 d . . . . .
H20A H 0.3477 0.4100 0.3817 0.057 Uiso 1 1 calc GR . . . .
H20B H 0.2634 0.4767 0.4268 0.057 Uiso 1 1 calc GR . . . .
H20C H 0.3960 0.4970 0.4743 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.2882(4) 0.6215(4) 0.0132(3) 0.0379(12) Uani 1 1 d . . . . .
H27A H 0.2077 0.6236 -0.0087 0.057 Uiso 1 1 calc GR . . . .
H27B H 0.2996 0.5442 -0.0044 0.057 Uiso 1 1 calc GR . . . .
H27C H 0.3369 0.6683 -0.0091 0.057 Uiso 1 1 calc GR . . . .
C19 C 0.3685(4) 0.5751(4) 0.3807(3) 0.0270(10) Uani 1 1 d . . . . .
H19A H 0.455(4) 0.584(4) 0.374(3) 0.032 Uiso 1 1 d R . . . .
H19B H 0.360(4) 0.640(4) 0.416(3) 0.032 Uiso 1 1 d R . . . .
N1 N 0.0628(3) 0.8189(3) 0.0633(2) 0.0281(9) Uani 1 1 d . . . . .
C46 C 0.3542(5) 0.9027(5) -0.0786(4) 0.0540(16) Uani 1 1 d . . . . .
H46A H 0.3078 0.8825 -0.1370 0.081 Uiso 1 1 calc GR . . . .
H46B H 0.4248 0.8729 -0.0779 0.081 Uiso 1 1 calc GR . . . .
H46C H 0.3736 0.9843 -0.0548 0.081 Uiso 1 1 calc GR . . . .
C10 C 0.0632(5) 0.6702(5) 0.5582(3) 0.0344(12) Uani 1 1 d . . . . .
H10A H 0.073(4) 0.600(5) 0.527(3) 0.052 Uiso 1 1 d R . . . .
H10B H -0.018(5) 0.652(4) 0.564(3) 0.052 Uiso 1 1 d R . . . .
H10C H 0.118(4) 0.695(4) 0.615(3) 0.052 Uiso 1 1 d R . . . .
C17 C -0.1284(4) 0.3453(4) 0.2051(3) 0.0280(11) Uani 1 1 d . . . . .
H17A H -0.145(4) 0.302(4) 0.237(3) 0.042 Uiso 1 1 d R . . . .
H17B H -0.105(4) 0.308(4) 0.166(3) 0.042 Uiso 1 1 d R . . . .
H17C H -0.197(4) 0.379(4) 0.183(3) 0.042 Uiso 1 1 d R . . . .
C7 C -0.2445(4) 0.9033(5) 0.2331(3) 0.0359(12) Uani 1 1 d . . . . .
H7A H -0.259(5) 0.972(5) 0.242(3) 0.054 Uiso 1 1 d R . . . .
H7B H -0.306(5) 0.855(5) 0.242(3) 0.054 Uiso 1 1 d R . . . .
H7C H -0.251(4) 0.873(4) 0.174(4) 0.054 Uiso 1 1 d R . . . .
C26 C 0.3794(3) 0.7418(4) 0.2849(3) 0.0196(9) Uani 1 1 d . . . . .
H26 H 0.402(3) 0.769(3) 0.345(3) 0.024 Uiso 1 1 d R . . . .
C9 C 0.0729(4) 0.7613(4) 0.5150(3) 0.0241(10) Uani 1 1 d . . . . .
H9A H 0.144(4) 0.781(4) 0.516(3) 0.029 Uiso 1 1 d R . . . .
H9B H 0.067(4) 0.839(4) 0.553(3) 0.029 Uiso 1 1 d R . . . .
C3 C -0.1323(4) 0.9056(4) 0.2915(2) 0.0234(10) Uani 1 1 d . . . . .
C39 C 0.2337(4) 1.1334(4) 0.4870(3) 0.0249(10) Uani 1 1 d . . . . .
H39A H 0.275(4) 1.073(4) 0.488(3) 0.030 Uiso 1 1 d R . . . .
H39B H 0.184(4) 1.137(4) 0.524(3) 0.030 Uiso 1 1 d R . . . .
C18 C 0.2864(4) 0.5535(4) 0.2932(3) 0.0226(10) Uani 1 1 d . . . . .
H18 H 0.290(4) 0.483(4) 0.264(3) 0.027 Uiso 1 1 d R . . . .
C24 C 0.3818(4) 0.7728(4) 0.1529(3) 0.0230(10) Uani 1 1 d . . . . .
C28 C 0.4706(3) 0.9360(4) 0.2848(3) 0.0213(9) Uani 1 1 d . . . . .
H28 H 0.533(4) 0.955(4) 0.258(2) 0.026 Uiso 1 1 d R . . . .
C4 C -0.0394(4) 0.9949(4) 0.3142(2) 0.0226(10) Uani 1 1 d . . . . .
C25 C 0.4107(3) 0.8142(4) 0.2409(2) 0.0211(10) Uani 1 1 d . . . . .
C23 C 0.3202(4) 0.6657(4) 0.1096(3) 0.0251(10) Uani 1 1 d . . . . .
C1 C -0.0195(3) 0.8231(3) 0.3879(2) 0.0188(9) Uani 1 1 d . . . . .
C13 C -0.0378(4) 0.4451(4) 0.2585(3) 0.0243(10) Uani 1 1 d . . . . .
C16 C 0.1303(4) 0.6336(4) 0.3546(2) 0.0191(9) Uani 1 1 d . . . . .
H16 H 0.186(4) 0.692(4) 0.386(3) 0.023 Uiso 1 1 d R . . . .
C12 C -0.0623(3) 0.5335(4) 0.3176(3) 0.0233(10) Uani 1 1 d . . . . .
C8 C -0.0088(4) 0.7273(4) 0.4267(3) 0.0221(10) Uani 1 1 d . . . . .
H8A H -0.071(4) 0.707(4) 0.436(3) 0.027 Uiso 1 1 d R . . . .
C15 C 0.1614(4) 0.5465(3) 0.2990(2) 0.0199(9) Uani 1 1 d . . . . .
C33 C 0.2898(4) 1.1396(4) 0.2148(2) 0.0238(10) Uani 1 1 d . . . . .
C2 C -0.1185(3) 0.8180(4) 0.3275(2) 0.0219(10) Uani 1 1 d . . . . .
C14 C 0.0757(4) 0.4552(4) 0.2515(2) 0.0207(9) Uani 1 1 d . . . . .
C31 C 0.3830(3) 1.0123(3) 0.2794(2) 0.0193(9) Uani 1 1 d . . . . .
C42 C -0.0322(5) 0.6465(5) 0.0685(3) 0.0395(13) Uani 1 1 d . . . . .
H42 H -0.070(4) 0.572(5) 0.037(3) 0.047 Uiso 1 1 d R . . . .
C43 C 0.0128(4) 0.6795(4) 0.1552(3) 0.0318(12) Uani 1 1 d . . . . .
H43 H 0.000(4) 0.647(4) 0.187(3) 0.038 Uiso 1 1 d R . . . .
C38 C 0.1583(4) 1.1053(4) 0.3973(2) 0.0202(9) Uani 1 1 d . . . . .
H38 H 0.118(3) 1.165(4) 0.398(2) 0.024 Uiso 1 1 d R . . . .
C11 C 0.0193(3) 0.6293(3) 0.3652(2) 0.0184(9) Uani 1 1 d . . . . .
C21 C 0.3181(3) 0.6319(4) 0.2446(2) 0.0198(9) Uani 1 1 d . . . . .
C41 C -0.0052(5) 0.7178(4) 0.0239(3) 0.0375(12) Uani 1 1 d . . . . .
H41 H -0.038(4) 0.699(4) -0.036(3) 0.045 Uiso 1 1 d R . . . .
C35 C 0.2297(3) 1.0906(3) 0.3320(2) 0.0197(9) Uani 1 1 d . . . . .
C6 C 0.0669(4) 0.9169(3) 0.4103(3) 0.0180(9) Uani 1 1 d . . . . .
H6A H 0.130(4) 0.926(3) 0.453(3) 0.022 Uiso 1 1 d R . . . .
C36 C 0.3094(3) 1.0222(4) 0.3329(3) 0.0207(9) Uani 1 1 d . . . . .
H36 H 0.316(3) 0.979(4) 0.372(3) 0.025 Uiso 1 1 d R . . . .
C22 C 0.2874(4) 0.5977(4) 0.1568(3) 0.0259(10) Uani 1 1 d . . . . .
C5 C 0.0614(3) 1.0036(4) 0.3740(2) 0.0188(9) Uani 1 1 d . . . . .
C44 C 0.0828(4) 0.7827(4) 0.1938(3) 0.0275(11) Uani 1 1 d . . . . .
H44 H 0.117(4) 0.801(4) 0.249(3) 0.033 Uiso 1 1 d R . . . .
C37 C 0.2777(5) 1.1994(5) 0.1490(3) 0.0335(12) Uani 1 1 d . . . . .
H37A H 0.197(5) 1.195(4) 0.124(3) 0.050 Uiso 1 1 d R . . . .
H37B H 0.302(4) 1.166(4) 0.103(3) 0.050 Uiso 1 1 d R . . . .
H37C H 0.310(4) 1.281(5) 0.172(3) 0.050 Uiso 1 1 d R . . . .
C34 C 0.2205(3) 1.1478(3) 0.2711(2) 0.0207(9) Uani 1 1 d . . . . .
C32 C 0.3731(3) 1.0729(3) 0.2212(2) 0.0211(9) Uani 1 1 d . . . . .
C45 C 0.1072(4) 0.8519(4) 0.1474(3) 0.0301(11) Uani 1 1 d . . . . .
H45 H 0.151(4) 0.914(4) 0.165(3) 0.036 Uiso 1 1 d R . . . .
O7 O 0.4440(3) 1.0705(3) 0.16811(19) 0.0300(7) Uani 1 1 d D . . . .
H7 H 0.457(4) 1.007(2) 0.152(3) 0.025(13) Uiso 1 1 d D . . . .
O5 O 0.2245(3) 0.4947(3) 0.11058(18) 0.0333(8) Uani 1 1 d D . . . .
H5 H 0.203(4) 0.453(3) 0.137(3) 0.040 Uiso 1 1 d DR . . . .
O10 O 0.3372(5) 0.6451(5) 0.7141(4) 0.0781(17) Uani 0.85 1 d D . . A 1
O15 O 0.2912(3) 0.8567(3) -0.0299(2) 0.0422(9) Uani 1 1 d D . . . .
H15 H 0.234(4) 0.890(5) -0.027(4) 0.063 Uiso 1 1 d DR . . . .
O11 O 0.411(3) 0.712(3) 0.7478(14) 0.104(13) Uani 0.15 1 d D U . A 2
C47 C 0.3987(7) 0.6538(8) 0.6551(5) 0.099(3) Uani 1 1 d D . . . .
H47A H 0.3485 0.6193 0.5980 0.148 Uiso 0.85 1 calc R . . A 1
H47B H 0.4632 0.6152 0.6626 0.148 Uiso 0.85 1 calc R . . A 1
H47C H 0.4277 0.7329 0.6628 0.148 Uiso 0.85 1 calc R . . A 1
H47D H 0.3466 0.6865 0.6204 0.148 Uiso 0.15 1 calc R . . A 2
H47E H 0.3675 0.5738 0.6422 0.148 Uiso 0.15 1 calc R . . A 2
H47F H 0.4739 0.6634 0.6427 0.148 Uiso 0.15 1 calc R . . A 2
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
Cl1 Cu1 Cl1 180.0 . 2_575
O9 Cu1 Cl1 95.21(10) . 2_575
O9 Cu1 Cl1 95.21(10) 2_575 .
O9 Cu1 Cl1 84.79(10) . .
O9 Cu1 Cl1 84.79(10) 2_575 2_575
O9 Cu1 O9 180.0 2_575 .
C12 O3 H3 113(3) . .
C24 O6 H6 121(4) . .
C2 O2 H2 111(4) . .
C4 O1 H1 107(4) . .
C34 O8 H8 112(4) . .
C14 O4 H4 107(4) . .
N1 O9 Cu1 122.6(2) . .
H29A C29 H29B 100(4) . .
C30 C29 H29A 108(3) . .
C30 C29 H29B 110(3) . .
C30 C29 C28 113.1(4) . .
C28 C29 H29A 117(3) . .
C28 C29 H29B 108(2) . .
C29 C30 H30A 111(4) . .
C29 C30 H30B 113(3) . .
C29 C30 H30C 112(3) . .
H30A C30 H30B 111(5) . .
H30A C30 H30C 102(5) . .
H30B C30 H30C 107(4) . .
H40A C40 H40B 109(4) . .
H40A C40 H40C 112(5) . .
H40B C40 H40C 108(4) . .
C39 C40 H40A 112(3) . .
C39 C40 H40B 112(3) . .
C39 C40 H40C 104(4) . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
C20 C19 H19A 111(2) . .
C20 C19 H19B 108(3) . .
C20 C19 C18 111.6(4) . .
H19A C19 H19B 109(4) . .
C18 C19 H19A 109(2) . .
C18 C19 H19B 109(3) . .
C41 N1 O9 119.2(4) . .
C41 N1 C45 120.8(4) . .
C45 N1 O9 120.0(4) . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O15 C46 H46A 109.5 . .
O15 C46 H46B 109.5 . .
O15 C46 H46C 109.5 . .
H10A C10 H10B 102(4) . .
H10A C10 H10C 109(4) . .
H10B C10 H10C 109(4) . .
C9 C10 H10A 115(3) . .
C9 C10 H10B 110(3) . .
C9 C10 H10C 111(3) . .
H17A C17 H17B 108(5) . .
H17A C17 H17C 113(4) . .
H17B C17 H17C 112(4) . .
C13 C17 H17A 109(3) . .
C13 C17 H17B 110(4) . .
C13 C17 H17C 104(3) . .
H7A C7 H7B 110(5) . .
H7A C7 H7C 108(5) . .
H7B C7 H7C 102(5) . .
C3 C7 H7A 110(4) . .
C3 C7 H7B 111(3) . .
C3 C7 H7C 116(3) . .
C25 C26 H26 118(3) . .
C25 C26 C21 122.8(4) . .
C21 C26 H26 119(3) . .
C10 C9 H9A 108(3) . .
C10 C9 H9B 112(2) . .
C10 C9 C8 112.7(4) . .
H9A C9 H9B 95(4) . .
C8 C9 H9A 115(3) . .
C8 C9 H9B 113(2) . .
C4 C3 C7 122.0(4) . .
C4 C3 C2 117.4(4) . .
C2 C3 C7 120.5(4) . .
C40 C39 H39A 111(3) . .
C40 C39 H39B 108(3) . .
C40 C39 C38 112.7(4) . .
H39A C39 H39B 111(4) . .
C38 C39 H39A 107(2) . .
C38 C39 H39B 107(3) . .
C19 C18 H18 104(3) . .
C15 C18 C19 111.2(3) . .
C15 C18 H18 105(3) . .
C21 C18 C19 115.1(4) . .
C21 C18 H18 109(3) . .
C21 C18 C15 111.9(3) . .
O6 C24 C25 117.2(4) . .
O6 C24 C23 120.3(4) . .
C23 C24 C25 122.5(4) . .
C29 C28 H28 99(2) . .
C25 C28 C29 114.2(4) . .
C25 C28 H28 109(2) . .
C25 C28 C31 109.7(3) . .
C31 C28 C29 112.0(3) . .
C31 C28 H28 112(2) . .
O1 C4 C3 119.0(4) . .
C5 C4 O1 118.1(4) . .
C5 C4 C3 122.9(4) . .
C26 C25 C24 117.3(4) . .
C26 C25 C28 122.6(4) . .
C24 C25 C28 120.0(4) . .
C24 C23 C27 122.1(4) . .
C24 C23 C22 117.8(4) . .
C22 C23 C27 120.1(4) . .
C2 C1 C8 120.1(4) . .
C6 C1 C8 122.4(4) . .
C6 C1 C2 117.5(4) . .
C12 C13 C17 121.7(4) . .
C12 C13 C14 116.6(4) . .
C14 C13 C17 121.7(4) . .
C15 C16 H16 117(3) . .
C11 C16 H16 120(3) . .
C11 C16 C15 122.6(4) . .
O3 C12 C13 121.3(4) . .
O3 C12 C11 116.0(3) . .
C11 C12 C13 122.7(4) . .
C9 C8 H8A 103(3) . .
C1 C8 C9 114.5(4) . .
C1 C8 H8A 108(3) . .
C11 C8 C9 112.5(3) . .
C11 C8 C1 110.0(3) . .
C11 C8 H8A 109(3) . .
C16 C15 C18 120.3(4) . .
C14 C15 C18 122.5(3) . .
C14 C15 C16 117.2(4) . .
C34 C33 C37 121.9(4) . .
C34 C33 C32 117.9(4) . .
C32 C33 C37 120.1(4) . .
O2 C2 C3 114.9(4) . .
O2 C2 C1 123.4(4) . .
C1 C2 C3 121.7(4) . .
O4 C14 C13 118.1(4) . .
C15 C14 O4 118.4(3) . .
C15 C14 C13 123.4(4) . .
C36 C31 C28 120.3(4) . .
C36 C31 C32 117.9(3) . .
C32 C31 C28 121.8(3) . .
C43 C42 H42 123(3) . .
C41 C42 H42 117(3) . .
C41 C42 C43 119.0(5) . .
C42 C43 H43 127(4) . .
C44 C43 C42 119.1(5) . .
C44 C43 H43 114(4) . .
C39 C38 H38 106(2) . .
C39 C38 C35 111.5(3) . .
C39 C38 C5 113.5(3) . .
C35 C38 H38 113(2) . .
C5 C38 H38 102(3) . .
C5 C38 C35 110.6(3) . .
C16 C11 C8 120.0(4) . .
C12 C11 C16 117.5(4) . .
C12 C11 C8 122.5(3) . .
C26 C21 C18 122.2(4) . .
C22 C21 C26 116.8(4) . .
C22 C21 C18 120.9(4) . .
N1 C41 C42 120.8(5) . .
N1 C41 H41 118(3) . .
C42 C41 H41 121(3) . .
C36 C35 C38 120.5(4) . .
C36 C35 C34 117.1(4) . .
C34 C35 C38 122.3(3) . .
C1 C6 H6A 120(3) . .
C1 C6 C5 123.8(4) . .
C5 C6 H6A 117(3) . .
C31 C36 H36 117(2) . .
C35 C36 C31 123.1(4) . .
C35 C36 H36 119(2) . .
C21 C22 C23 122.6(4) . .
O5 C22 C23 115.0(4) . .
O5 C22 C21 122.4(4) . .
C4 C5 C38 119.9(4) . .
C4 C5 C6 116.5(4) . .
C6 C5 C38 123.5(4) . .
C43 C44 H44 118(3) . .
C45 C44 C43 120.4(5) . .
C45 C44 H44 121(3) . .
C33 C37 H37A 110(3) . .
C33 C37 H37B 114(3) . .
C33 C37 H37C 114(3) . .
H37A C37 H37B 102(4) . .
H37A C37 H37C 104(4) . .
H37B C37 H37C 112(5) . .
O8 C34 C33 117.3(4) . .
O8 C34 C35 120.2(3) . .
C33 C34 C35 122.5(3) . .
C31 C32 C33 121.4(3) . .
O7 C32 C33 116.9(4) . .
O7 C32 C31 121.7(3) . .
N1 C45 C44 119.9(5) . .
N1 C45 H45 113(4) . .
C44 C45 H45 127(4) . .
C32 O7 H7 110(3) . .
C22 O5 H5 117(4) . .
C46 O15 H15 107(4) . .
O10 C47 H47A 109.5 . .
O10 C47 H47B 109.5 . .
O10 C47 H47C 109.5 . .
O11 C47 H47D 109.5 . .
O11 C47 H47E 109.5 . .
O11 C47 H47F 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
H47D C47 H47E 109.5 . .
H47D C47 H47F 109.5 . .
H47E C47 H47F 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 2.2317(12) 2_575
Cu1 Cl1 2.2317(12) .
Cu1 O9 1.937(3) .
Cu1 O9 1.937(3) 2_575
O3 H3 0.820(19) .
O3 C12 1.383(5) .
O6 H6 0.839(19) .
O6 C24 1.366(5) .
O2 H2 0.830(19) .
O2 C2 1.369(5) .
O1 H1 0.85(6) .
O1 C4 1.397(5) .
O8 H8 0.84(2) .
O8 C34 1.389(5) .
O4 H4 0.77(5) .
O4 C14 1.395(5) .
O9 N1 1.348(5) .
C29 H29A 0.88(5) .
C29 H29B 0.94(4) .
C29 C30 1.501(7) .
C29 C28 1.533(6) .
C30 H30A 0.90(6) .
C30 H30B 1.01(6) .
C30 H30C 0.94(5) .
C40 H40A 0.93(5) .
C40 H40B 1.14(5) .
C40 H40C 0.90(5) .
C40 C39 1.526(7) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C20 C19 1.528(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27 C23 1.527(6) .
C19 H19A 1.08(4) .
C19 H19B 0.92(4) .
C19 C18 1.541(6) .
N1 C41 1.343(6) .
N1 C45 1.344(6) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C46 O15 1.416(6) .
C10 H10A 0.94(5) .
C10 H10B 1.02(6) .
C10 H10C 0.99(5) .
C10 C9 1.523(6) .
C17 H17A 0.90(5) .
C17 H17B 0.82(5) .
C17 H17C 1.04(5) .
C17 C13 1.498(6) .
C7 H7A 0.89(6) .
C7 H7B 0.97(6) .
C7 H7C 0.96(5) .
C7 C3 1.502(6) .
C26 H26 0.96(4) .
C26 C25 1.387(6) .
C26 C21 1.402(6) .
C9 H9A 0.86(5) .
C9 H9B 1.04(4) .
C9 C8 1.532(6) .
C3 C4 1.397(6) .
C3 C2 1.410(6) .
C39 H39A 0.97(4) .
C39 H39B 0.95(4) .
C39 C38 1.527(6) .
C18 H18 0.91(4) .
C18 C15 1.536(6) .
C18 C21 1.506(6) .
C24 C25 1.396(6) .
C24 C23 1.383(6) .
C28 H28 1.00(4) .
C28 C25 1.525(6) .
C28 C31 1.533(5) .
C4 C5 1.392(6) .
C23 C22 1.393(6) .
C1 C8 1.528(6) .
C1 C2 1.392(6) .
C1 C6 1.387(6) .
C13 C12 1.400(6) .
C13 C14 1.403(6) .
C16 H16 0.89(5) .
C16 C15 1.397(5) .
C16 C11 1.394(5) .
C12 C11 1.392(6) .
C8 H8A 0.82(5) .
C8 C11 1.522(5) .
C15 C14 1.383(6) .
C33 C37 1.497(6) .
C33 C34 1.391(6) .
C33 C32 1.405(6) .
C31 C36 1.394(6) .
C31 C32 1.394(6) .
C42 H42 0.95(5) .
C42 C43 1.384(7) .
C42 C41 1.369(7) .
C43 H43 0.79(5) .
C43 C44 1.371(7) .
C38 H38 0.95(4) .
C38 C35 1.533(5) .
C38 C5 1.529(6) .
C21 C22 1.391(6) .
C41 H41 0.96(5) .
C35 C36 1.382(5) .
C35 C34 1.401(6) .
C6 H6A 0.91(4) .
C6 C5 1.392(6) .
C36 H36 0.97(4) .
C22 O5 1.358(5) .
C44 H44 0.90(5) .
C44 C45 1.364(7) .
C37 H37A 0.98(5) .
C37 H37B 0.91(5) .
C37 H37C 0.99(6) .
C32 O7 1.367(5) .
C45 H45 0.83(5) .
O7 H7 0.819(19) .
O5 H5 0.825(14) .
O10 C47 1.385(7) .
O15 H15 0.86(2) .
O11 C47 1.517(18) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C47 H47D 0.9800 .
C47 H47E 0.9800 .
C47 H47F 0.9800 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.500 0.500 0.000 276.6 88.1
