#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/03/7220376.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_7220376
loop_
_publ_author_name
'Yang, Fan'
'Liu, Qi-Kui'
'Ma, Jian-Ping'
'Li, Yan-An'
'Wang, Ke-Xin'
'Dong, Yu-Bin'
_publ_section_title
;
 Reversible adsorption and separation of chlorocarbons and BTEX based on
 Cu(ii)-metal organic framework
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4102
_journal_paper_doi               10.1039/C5CE00547G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C42.75 H46.5 Cl3.5 Cu N16 O7.5'
_chemical_formula_weight         1092.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-17 deposited with the CCDC.
2015-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.983(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.527(11)
_cell_length_b                   20.962(14)
_cell_length_c                   16.969(12)
_cell_measurement_reflns_used    7210
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.498
_cell_measurement_theta_min      2.463
_cell_volume                     5622(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27725
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.8517
_exptl_absorpt_correction_T_min  0.7869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2254
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         9945
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0932
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2646
_refine_ls_wR_factor_ref         0.3020
_reflns_number_gt                6274
_reflns_number_total             9945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00547g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220376.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C42.75 H46.50 Cl3.50 Cu N16 O7.50'
_cod_database_code               7220376
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0293(4) 0.3435(3) 0.8716(4) 0.0457(16) Uani 1 1 d . . .
H1 H 0.0225 0.3344 0.8163 0.055 Uiso 1 1 calc R . .
C2 C 0.0790(4) 0.3418(3) 1.0017(4) 0.0361(14) Uani 1 1 d . . .
H2 H 0.1113 0.3331 1.0554 0.043 Uiso 1 1 calc R . .
C3 C -0.0196(4) 0.4205(3) 1.0331(4) 0.0375(14) Uani 1 1 d . . .
C4 C 0.0332(4) 0.4351(3) 1.1113(4) 0.0421(15) Uani 1 1 d . . .
H4 H 0.0899 0.4230 1.1275 0.051 Uiso 1 1 calc R . .
C5 C -0.0021(4) 0.4684(3) 1.1643(4) 0.0402(14) Uani 1 1 d . . .
C6 C -0.0879(4) 0.4885(3) 1.1378(4) 0.0416(15) Uani 1 1 d . . .
C7 C -0.1381(4) 0.4733(3) 1.0581(5) 0.0463(16) Uani 1 1 d . . .
H7 H -0.1944 0.4861 1.0407 0.056 Uiso 1 1 calc R . .
C8 C -0.1048(4) 0.4396(3) 1.0059(4) 0.0449(16) Uani 1 1 d . . .
H8 H -0.1381 0.4296 0.9530 0.054 Uiso 1 1 calc R . .
C9 C 0.1246(4) 0.4777(3) 1.2887(4) 0.0525(19) Uani 1 1 d . . .
H9A H 0.1401 0.4346 1.2783 0.063 Uiso 1 1 calc R . .
H9B H 0.1320 0.4817 1.3474 0.063 Uiso 1 1 calc R . .
C10 C 0.1837(5) 0.5246(4) 1.2642(6) 0.073(2) Uani 1 1 d . . .
H10A H 0.2411 0.5087 1.2850 0.088 Uiso 1 1 calc R . .
H10B H 0.1693 0.5254 1.2045 0.088 Uiso 1 1 calc R . .
C11 C 0.1817(6) 0.5906(5) 1.2936(7) 0.083(3) Uani 1 1 d . . .
H11A H 0.2021 0.5910 1.3534 0.100 Uiso 1 1 calc R . .
H11B H 0.1237 0.6057 1.2775 0.100 Uiso 1 1 calc R . .
C12 C 0.2371(8) 0.6376(7) 1.2586(10) 0.128(5) Uani 1 1 d . . .
H12A H 0.2946 0.6230 1.2742 0.192 Uiso 1 1 calc R . .
H12B H 0.2349 0.6796 1.2807 0.192 Uiso 1 1 calc R . .
H12C H 0.2155 0.6391 1.1997 0.192 Uiso 1 1 calc R . .
C13 C -0.0251(4) 0.5217(3) 1.2708(4) 0.0413(15) Uani 1 1 d . . .
C14 C -0.1026(4) 0.5214(3) 1.2071(4) 0.0429(15) Uani 1 1 d . . .
C15 C -0.1741(4) 0.5512(3) 1.2202(5) 0.0477(17) Uani 1 1 d . . .
H15 H -0.2259 0.5504 1.1794 0.057 Uiso 1 1 calc R . .
C16 C -0.1662(4) 0.5814(3) 1.2941(4) 0.0467(16) Uani 1 1 d . . .
H16 H -0.2127 0.6016 1.3033 0.056 Uiso 1 1 calc R . .
C17 C -0.0881(4) 0.5819(3) 1.3557(4) 0.0399(15) Uani 1 1 d . . .
C18 C -0.0156(4) 0.5527(3) 1.3470(4) 0.0431(15) Uani 1 1 d . . .
H18 H 0.0357 0.5536 1.3884 0.052 Uiso 1 1 calc R . .
C19 C -0.1242(4) 0.6692(3) 1.4395(4) 0.0359(14) Uani 1 1 d . . .
H19 H -0.1596 0.6924 1.3964 0.043 Uiso 1 1 calc R . .
C20 C -0.0535(5) 0.6367(4) 1.5579(5) 0.058(2) Uani 1 1 d . . .
H20 H -0.0316 0.6343 1.6150 0.069 Uiso 1 1 calc R . .
C21 C 0.2957(4) 0.3642(3) 0.9696(4) 0.0406(15) Uani 1 1 d . . .
H21 H 0.2816 0.3746 1.0172 0.049 Uiso 1 1 calc R . .
C22 C 0.2983(3) 0.3149(3) 0.8618(4) 0.0330(13) Uani 1 1 d . . .
H22 H 0.2885 0.2861 0.8182 0.040 Uiso 1 1 calc R . .
C23 C 0.4032(4) 0.3843(3) 0.8240(4) 0.0357(13) Uani 1 1 d . . .
C24 C 0.4139(4) 0.3421(3) 0.7628(4) 0.0423(15) Uani 1 1 d . . .
H24 H 0.3916 0.3011 0.7588 0.051 Uiso 1 1 calc R . .
C25 C 0.4576(4) 0.3619(3) 0.7090(4) 0.0411(15) Uani 1 1 d . . .
H25 H 0.4643 0.3348 0.6679 0.049 Uiso 1 1 calc R . .
C26 C 0.4916(4) 0.4236(3) 0.7179(4) 0.0363(13) Uani 1 1 d . . .
C27 C 0.4831(4) 0.4635(3) 0.7818(4) 0.0403(15) Uani 1 1 d . . .
C28 C 0.4377(4) 0.4452(3) 0.8356(4) 0.0394(14) Uani 1 1 d . . .
H28 H 0.4310 0.4721 0.8768 0.047 Uiso 1 1 calc R . .
C29 C 0.5347(5) 0.5750(3) 0.8358(5) 0.0559(19) Uani 1 1 d . . .
H29A H 0.5888 0.5955 0.8417 0.067 Uiso 1 1 calc R . .
H29B H 0.5344 0.5594 0.8895 0.067 Uiso 1 1 calc R . .
C30 C 0.4640(6) 0.6235(4) 0.8053(7) 0.086(3) Uani 1 1 d . . .
H30A H 0.4602 0.6350 0.7489 0.103 Uiso 1 1 calc R . .
H30B H 0.4108 0.6039 0.8051 0.103 Uiso 1 1 calc R . .
C31 C 0.4762(8) 0.6832(5) 0.8564(9) 0.105(4) Uani 1 1 d . . .
H31A H 0.5279 0.7041 0.8545 0.127 Uiso 1 1 calc R . .
H31B H 0.4825 0.6718 0.9133 0.127 Uiso 1 1 calc R . .
C32 C 0.4015(11) 0.7306(7) 0.8267(13) 0.158(7) Uani 1 1 d . . .
H32A H 0.3939 0.7411 0.7700 0.237 Uiso 1 1 calc R . .
H32B H 0.4136 0.7686 0.8595 0.237 Uiso 1 1 calc R . .
H32C H 0.3508 0.7112 0.8323 0.237 Uiso 1 1 calc R . .
C33 C 0.5550(4) 0.5197(3) 0.7097(4) 0.0391(14) Uani 1 1 d . . .
C34 C 0.5971(4) 0.5676(3) 0.6794(4) 0.0412(15) Uani 1 1 d . . .
H34 H 0.6103 0.6069 0.7055 0.049 Uiso 1 1 calc R . .
C35 C 0.6178(4) 0.5527(3) 0.6083(4) 0.0397(15) Uani 1 1 d . . .
C36 C 0.6008(4) 0.4940(3) 0.5679(4) 0.0428(15) Uani 1 1 d . . .
H36 H 0.6160 0.4867 0.5201 0.051 Uiso 1 1 calc R . .
C37 C 0.5610(4) 0.4467(3) 0.6003(4) 0.0412(15) Uani 1 1 d . . .
H37 H 0.5505 0.4070 0.5750 0.049 Uiso 1 1 calc R . .
C38 C 0.5368(4) 0.4592(3) 0.6705(4) 0.0370(14) Uani 1 1 d . . .
C39 C 0.7174(3) 0.6433(3) 0.6101(4) 0.0323(13) Uani 1 1 d . . .
H39 H 0.7412 0.6469 0.6668 0.039 Uiso 1 1 calc R . .
C40 C 0.6870(5) 0.6563(3) 0.4820(4) 0.0540(19) Uani 1 1 d . . .
H40 H 0.6869 0.6731 0.4312 0.065 Uiso 1 1 calc R . .
C41 C 0.6319(13) 0.3704(6) 0.9811(13) 0.120(11) Uani 0.50 1 d PD A 5
H41A H 0.6663 0.3455 1.0268 0.144 Uiso 0.50 1 calc PR A 5
H41B H 0.5755 0.3522 0.9655 0.144 Uiso 0.50 1 calc PR A 5
C42 C 0.5765(13) 0.300(3) 0.4141(11) 0.24(2) Uiso 0.50 1 d PD . .
H42A H 0.5609 0.3369 0.3786 0.282 Uiso 0.50 1 calc PR . .
H42B H 0.5912 0.2657 0.3823 0.282 Uiso 0.50 1 calc PR . .
C43 C 0.8183(12) 0.4384(8) 0.4207(13) 0.077(5) Uani 0.50 1 d P B 3
H43A H 0.8787 0.4464 0.4354 0.093 Uiso 0.50 1 calc PR B 3
H43B H 0.8128 0.4024 0.4546 0.093 Uiso 0.50 1 calc PR B 3
C44 C 0.6940(14) 0.4633(11) 0.3551(14) 0.093(6) Uani 0.50 1 d PU C 4
H44A H 0.6692 0.4970 0.3174 0.139 Uiso 0.50 1 calc PR C 4
H44B H 0.6500 0.4383 0.3664 0.139 Uiso 0.50 1 calc PR C 4
H44C H 0.7277 0.4366 0.3311 0.139 Uiso 0.50 1 calc PR C 4
C45 C 0.874(2) 0.3101(17) 0.174(2) 0.177(14) Uani 0.50 1 d PDU D 4
H45A H 0.8548 0.3306 0.1209 0.265 Uiso 0.50 1 calc PR D 4
H45B H 0.8456 0.2701 0.1720 0.265 Uiso 0.50 1 calc PR D 4
H45C H 0.9342 0.3027 0.1868 0.265 Uiso 0.50 1 calc PR D 4
C46 C 0.885(4) 0.2756(8) 0.0590(16) 0.156(8) Uani 0.25 1 d PDU E 3
H46A H 0.9340 0.3025 0.0831 0.188 Uiso 0.25 1 calc PR E 3
H46B H 0.8341 0.2961 0.0633 0.188 Uiso 0.25 1 calc PR E 3
Cl1 Cl 0.6257(3) 0.4454(3) 1.0148(4) 0.0948(17) Uani 0.50 1 d PD A 5
Cl2 Cl 0.6701(4) 0.3626(4) 0.9049(5) 0.126(2) Uani 0.50 1 d P A 5
Cl3 Cl 0.4907(4) 0.2765(2) 0.4471(5) 0.127(3) Uani 0.50 1 d PD . .
Cl4 Cl 0.6642(6) 0.3185(4) 0.4973(9) 0.186(5) Uani 0.50 1 d PD . .
Cl5 Cl 0.8782(7) 0.2528(6) -0.0390(15) 0.142(7) Uani 0.25 1 d PD E 3
Cl6 Cl 0.7858(6) 0.5007(4) 0.4726(5) 0.130(3) Uani 0.50 1 d P B 3
Cl7 Cl 0.8022(9) 0.4025(5) 0.3282(9) 0.207(5) Uani 0.50 1 d P B 3
Cl9 Cl 0.8972(9) 0.2005(6) 0.0979(13) 0.158(7) Uani 0.25 1 d PDU E 3
Cu1 Cu 0.17469(4) 0.24772(3) 0.93378(4) 0.0269(3) Uani 1 1 d . . .
N1 N 0.0901(3) 0.3156(2) 0.9339(3) 0.0309(10) Uani 1 1 d . . .
N2 N -0.0188(4) 0.3840(3) 0.8957(3) 0.0504(14) Uani 1 1 d . . .
N3 N 0.0144(3) 0.3824(2) 0.9803(3) 0.0351(11) Uani 1 1 d . . .
N4 N 0.0355(3) 0.4883(3) 1.2440(3) 0.0442(13) Uani 1 1 d . . .
N5 N -0.0344(4) 0.5949(3) 1.5068(4) 0.0628(19) Uani 1 1 d . . .
N6 N -0.0821(3) 0.6166(2) 1.4305(3) 0.0389(12) Uani 1 1 d . . .
N7 N -0.1082(3) 0.6834(2) 1.5185(3) 0.0322(11) Uani 1 1 d . . .
N8 N 0.2603(3) 0.3139(2) 0.9208(3) 0.0334(11) Uani 1 1 d . . .
N9 N 0.3529(3) 0.3635(2) 0.8747(3) 0.0335(11) Uani 1 1 d . . .
N10 N 0.3506(4) 0.3964(3) 0.9446(3) 0.0444(13) Uani 1 1 d . . .
N11 N 0.6585(3) 0.6011(2) 0.5729(3) 0.0384(12) Uani 1 1 d . . .
N12 N 0.6387(4) 0.6084(3) 0.4894(4) 0.0626(18) Uani 1 1 d . . .
N13 N 0.7372(3) 0.6794(2) 0.5548(3) 0.0323(11) Uani 1 1 d . . .
N14 N 0.5249(4) 0.5212(2) 0.7788(4) 0.0453(13) Uani 1 1 d . . .
N15 N 0.0992(4) 0.2248(3) 0.7436(4) 0.0477(14) Uani 1 1 d . . .
N16 N 0.2727(3) 0.3125(2) 0.1630(3) 0.0343(11) Uani 1 1 d . . .
O1 O 0.1224(10) 0.2858(7) 0.7448(10) 0.152(5) Uani 0.75 1 d PU F 1
O2 O 0.1053(5) 0.2063(4) 0.8090(5) 0.070(2) Uani 0.75 1 d PU F 1
O3 O 0.0843(7) 0.2085(5) 0.6742(6) 0.092(3) Uani 0.75 1 d PU F 1
O4 O 0.2473(3) 0.3689(2) 0.1518(3) 0.0594(14) Uani 1 1 d . . .
O5 O 0.3162(4) 0.2958(2) 0.2318(3) 0.0666(15) Uani 1 1 d . . .
O6 O 0.2555(3) 0.2743(2) 0.1027(3) 0.0427(10) Uani 1 1 d . . .
O1' O 0.1439(10) 0.2470(8) 0.7963(10) 0.032(3) Uani 0.25 1 d PU F 2
O2' O 0.046(2) 0.1781(15) 0.764(2) 0.103(9) Uani 0.25 1 d PU F 2
O3' O 0.032(3) 0.2388(17) 0.672(3) 0.115(11) Uani 0.25 1 d PU F 2
O6A O 0.7422(7) 0.4881(6) 0.4243(9) 0.059(3) Uani 0.50 1 d PU C 4
H6A H 0.7902 0.4736 0.4342 0.088 Uiso 0.50 1 calc PR C 4
O1W O 0.6822(8) 0.4663(11) 0.8918(8) 0.127(7) Uani 0.50 1 d P G 6
H1E H 0.7288 0.4845 0.9182 0.190 Uiso 0.50 1 d PR G 6
H1D H 0.6552 0.4478 0.9283 0.190 Uiso 0.50 1 d PR G 6
O2W O 0.8568(16) 0.3514(12) 0.2371(16) 0.178(9) Uani 0.50 1 d PDU D 4
H2W H 0.8252 0.3317 0.2577 0.266 Uiso 0.50 1 d PR D 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N2 C1 N1 114.4(6) . .
N2 C1 H1 122.8 . .
N1 C1 H1 122.8 . .
N3 C2 N1 109.2(5) . .
N3 C2 H2 125.4 . .
N1 C2 H2 125.4 . .
C4 C3 C8 122.7(6) . .
C4 C3 N3 117.9(5) . .
C8 C3 N3 119.4(6) . .
C3 C4 C5 117.4(6) . .
C3 C4 H4 121.3 . .
C5 C4 H4 121.3 . .
N4 C5 C4 129.1(6) . .
N4 C5 C6 110.1(5) . .
C4 C5 C6 120.8(6) . .
C7 C6 C5 119.5(5) . .
C7 C6 C14 134.6(6) . .
C5 C6 C14 105.9(6) . .
C8 C7 C6 120.4(6) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C3 119.2(6) . .
C7 C8 H8 120.4 . .
C3 C8 H8 120.4 . .
N4 C9 C10 112.8(6) . .
N4 C9 H9A 109.0 . .
C10 C9 H9A 109.0 . .
N4 C9 H9B 109.0 . .
C10 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C11 C10 C9 115.6(7) . .
C11 C10 H10A 108.4 . .
C9 C10 H10A 108.4 . .
C11 C10 H10B 108.4 . .
C9 C10 H10B 108.4 . .
H10A C10 H10B 107.4 . .
C10 C11 C12 112.8(10) . .
C10 C11 H11A 109.0 . .
C12 C11 H11A 109.0 . .
C10 C11 H11B 109.0 . .
C12 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N4 C13 C14 108.9(5) . .
N4 C13 C18 128.8(6) . .
C14 C13 C18 122.3(5) . .
C15 C14 C13 119.5(6) . .
C15 C14 C6 133.4(6) . .
C13 C14 C6 107.1(5) . .
C16 C15 C14 119.0(6) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C15 C16 C17 120.2(6) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 123.5(6) . .
C18 C17 N6 118.4(6) . .
C16 C17 N6 118.1(5) . .
C17 C18 C13 115.4(6) . .
C17 C18 H18 122.3 . .
C13 C18 H18 122.3 . .
N7 C19 N6 110.2(5) . .
N7 C19 H19 124.9 . .
N6 C19 H19 124.9 . .
N5 C20 N7 113.6(6) . .
N5 C20 H20 123.2 . .
N7 C20 H20 123.2 . .
N10 C21 N8 114.9(6) . .
N10 C21 H21 122.5 . .
N8 C21 H21 122.5 . .
N8 C22 N9 109.4(5) . .
N8 C22 H22 125.3 . .
N9 C22 H22 125.3 . .
C28 C23 C24 123.0(5) . .
C28 C23 N9 118.9(5) . .
C24 C23 N9 118.1(5) . .
C25 C24 C23 119.9(6) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 118.4(6) . .
C24 C25 H25 120.8 . .
C26 C25 H25 120.8 . .
C25 C26 C27 120.3(5) . .
C25 C26 C38 131.9(6) . .
C27 C26 C38 107.7(5) . .
C28 C27 N14 128.8(6) . .
C28 C27 C26 122.3(5) . .
N14 C27 C26 108.9(5) . .
C23 C28 C27 115.9(6) . .
C23 C28 H28 122.0 . .
C27 C28 H28 122.0 . .
N14 C29 C30 111.4(7) . .
N14 C29 H29A 109.4 . .
C30 C29 H29A 109.4 . .
N14 C29 H29B 109.4 . .
C30 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
C31 C30 C29 113.6(9) . .
C31 C30 H30A 108.9 . .
C29 C30 H30A 108.9 . .
C31 C30 H30B 108.9 . .
C29 C30 H30B 108.9 . .
H30A C30 H30B 107.7 . .
C30 C31 C32 112.7(13) . .
C30 C31 H31A 109.1 . .
C32 C31 H31A 109.1 . .
C30 C31 H31B 109.1 . .
C32 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 N14 128.8(6) . .
C34 C33 C38 121.7(6) . .
N14 C33 C38 109.4(5) . .
C35 C34 C33 115.8(6) . .
C35 C34 H34 122.1 . .
C33 C34 H34 122.1 . .
C34 C35 C36 124.1(5) . .
C34 C35 N11 118.0(6) . .
C36 C35 N11 117.8(6) . .
C37 C36 C35 119.0(6) . .
C37 C36 H36 120.5 . .
C35 C36 H36 120.5 . .
C38 C37 C36 119.6(6) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C37 C38 C33 119.7(5) . .
C37 C38 C26 134.6(6) . .
C33 C38 C26 105.7(5) . .
N13 C39 N11 110.1(6) . .
N13 C39 H39 125.0 . .
N11 C39 H39 125.0 . .
N12 C40 N13 114.3(6) . .
N12 C40 H40 122.8 . .
N13 C40 H40 122.8 . .
Cl2 C41 Cl1 116.5(11) . .
Cl2 C41 H41A 108.2 . .
Cl1 C41 H41A 108.2 . .
Cl2 C41 H41B 108.2 . .
Cl1 C41 H41B 108.2 . .
H41A C41 H41B 107.3 . .
Cl3 C42 Cl4 111.4(9) . .
Cl3 C42 H42A 109.4 . .
Cl4 C42 H42A 109.4 . .
Cl3 C42 H42B 109.3 . .
Cl4 C42 H42B 109.3 . .
H42A C42 H42B 108.0 . .
Cl7 C43 Cl6 144.5(13) . .
Cl7 C43 H43A 100.8 . .
Cl6 C43 H43A 100.8 . .
Cl7 C43 H43B 100.8 . .
Cl6 C43 H43B 100.8 . .
H43A C43 H43B 104.4 . .
O6A C44 H44A 109.5 . .
O6A C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O6A C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O2W C45 H45A 109.5 . .
O2W C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
O2W C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
Cl9 C46 Cl5 94.9(15) . .
Cl9 C46 H46A 112.7 . .
Cl5 C46 H46A 112.8 . .
Cl9 C46 H46B 112.8 . .
Cl5 C46 H46B 112.8 . .
H46A C46 H46B 110.2 . .
C41 Cl1 H1D 70.7 . .
N1 Cu1 N13 174.6(2) . 2_646
N1 Cu1 N8 91.3(2) . .
N13 Cu1 N8 89.4(2) 2_646 .
N1 Cu1 N7 90.71(19) . 2_547
N13 Cu1 N7 87.09(19) 2_646 2_547
N8 Cu1 N7 163.6(2) . 2_547
N1 Cu1 O1' 93.4(5) . .
N13 Cu1 O1' 91.9(5) 2_646 .
N8 Cu1 O1' 81.1(4) . .
N7 Cu1 O1' 115.0(4) 2_547 .
N1 Cu1 O2 96.3(3) . .
N13 Cu1 O2 88.4(3) 2_646 .
N8 Cu1 O2 109.7(3) . .
N7 Cu1 O2 86.2(3) 2_547 .
O1' Cu1 O2 28.9(4) . .
C2 N1 C1 103.7(5) . .
C2 N1 Cu1 124.5(4) . .
C1 N1 Cu1 131.6(4) . .
C1 N2 N3 102.6(5) . .
C2 N3 N2 110.1(5) . .
C2 N3 C3 128.0(5) . .
N2 N3 C3 122.0(5) . .
C5 N4 C13 108.0(5) . .
C5 N4 C9 124.1(5) . .
C13 N4 C9 127.8(6) . .
C20 N5 N6 102.4(5) . .
C19 N6 N5 109.8(5) . .
C19 N6 C17 127.8(5) . .
N5 N6 C17 122.2(5) . .
C19 N7 C20 104.0(5) . .
C19 N7 Cu1 125.3(4) . 2_557
C20 N7 Cu1 129.2(4) . 2_557
C22 N8 C21 103.4(5) . .
C22 N8 Cu1 126.0(4) . .
C21 N8 Cu1 130.5(4) . .
C22 N9 N10 109.6(5) . .
C22 N9 C23 128.1(5) . .
N10 N9 C23 122.1(5) . .
C21 N10 N9 102.6(5) . .
C39 N11 N12 109.8(5) . .
C39 N11 C35 129.5(5) . .
N12 N11 C35 120.7(5) . .
C40 N12 N11 102.5(5) . .
C39 N13 C40 103.3(5) . .
C39 N13 Cu1 131.5(4) . 2_656
C40 N13 Cu1 125.0(4) . 2_656
C27 N14 C33 108.1(5) . .
C27 N14 C29 127.0(5) . .
C33 N14 C29 124.8(5) . .
O1' N15 O2 60.2(9) . .
O1' N15 O3 147.2(12) . .
O2 N15 O3 142.9(9) . .
O1' N15 O1 56.8(10) . .
O2 N15 O1 111.3(9) . .
O3 N15 O1 105.6(10) . .
O1' N15 O3' 142.4(18) . .
O2 N15 O3' 136.3(18) . .
O3 N15 O3' 47.2(16) . .
O1 N15 O3' 87.9(16) . .
O1' N15 O2' 114.5(16) . .
O2 N15 O2' 54.6(14) . .
O3 N15 O2' 94.6(15) . .
O1 N15 O2' 148.0(15) . .
O3' N15 O2' 88(2) . .
O5 N16 O4 119.4(5) . .
O5 N16 O6 121.3(5) . .
O4 N16 O6 119.3(5) . .
N15 O2 Cu1 130.5(6) . .
N15 O1' Cu1 139.1(12) . .
C44 O6A H6A 109.5 . .
H1E O1W H1D 111.2 . .
C45 O2W H2W 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.309(8) .
C1 N1 1.359(8) .
C1 H1 0.9300 .
C2 N3 1.331(7) .
C2 N1 1.335(7) .
C2 H2 0.9300 .
C3 C4 1.392(9) .
C3 C8 1.407(9) .
C3 N3 1.432(7) .
C4 C5 1.396(9) .
C4 H4 0.9300 .
C5 N4 1.377(8) .
C5 C6 1.421(9) .
C6 C7 1.401(10) .
C6 C14 1.444(9) .
C7 C8 1.368(9) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 N4 1.464(8) .
C9 C10 1.526(12) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.475(13) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.574(16) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 N4 1.402(8) .
C13 C14 1.413(9) .
C13 C18 1.415(9) .
C14 C15 1.410(9) .
C15 C16 1.378(9) .
C15 H15 0.9300 .
C16 C17 1.403(9) .
C16 H16 0.9300 .
C17 C18 1.391(8) .
C17 N6 1.442(8) .
C18 H18 0.9300 .
C19 N7 1.322(8) .
C19 N6 1.336(7) .
C19 H19 0.9300 .
C20 N5 1.334(9) .
C20 N7 1.367(9) .
C20 H20 0.9300 .
C21 N10 1.296(8) .
C21 N8 1.363(8) .
C21 H21 0.9300 .
C22 N8 1.329(7) .
C22 N9 1.336(7) .
C22 H22 0.9300 .
C23 C28 1.388(8) .
C23 C24 1.415(9) .
C23 N9 1.429(7) .
C24 C25 1.383(9) .
C24 H24 0.9300 .
C25 C26 1.401(8) .
C25 H25 0.9300 .
C26 C27 1.408(9) .
C26 C38 1.455(8) .
C27 C28 1.394(9) .
C27 N14 1.401(8) .
C28 H28 0.9300 .
C29 N14 1.464(9) .
C29 C30 1.522(12) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.502(14) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.549(17) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.401(8) .
C33 N14 1.402(8) .
C33 C38 1.424(9) .
C34 C35 1.382(9) .
C34 H34 0.9300 .
C35 C36 1.396(9) .
C35 N11 1.441(7) .
C36 C37 1.389(8) .
C36 H36 0.9300 .
C37 C38 1.386(9) .
C37 H37 0.9300 .
C39 N13 1.318(7) .
C39 N11 1.331(8) .
C39 H39 0.9300 .
C40 N12 1.312(8) .
C40 N13 1.360(9) .
C40 H40 0.9300 .
C41 Cl2 1.60(2) .
C41 Cl1 1.685(10) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 Cl3 1.741(10) .
C42 Cl4 1.746(10) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 Cl7 1.69(2) .
C43 Cl6 1.75(2) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 O6A 1.32(2) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 O2W 1.475(10) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 Cl9 1.696(10) .
C46 Cl5 1.701(10) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
Cl1 H1D 1.6773 .
Cu1 N1 1.995(4) .
Cu1 N13 2.011(4) 2_646
Cu1 N8 2.039(5) .
Cu1 N7 2.050(5) 2_547
Cu1 O1' 2.238(16) .
Cu1 O2 2.265(8) .
N2 N3 1.378(7) .
N5 N6 1.382(8) .
N7 Cu1 2.050(5) 2_557
N9 N10 1.382(7) .
N11 N12 1.366(8) .
N13 Cu1 2.011(4) 2_656
N15 O1' 1.085(17) .
N15 O2 1.153(9) .
N15 O3 1.181(10) .
N15 O1 1.333(16) .
N15 O3' 1.42(4) .
N15 O2' 1.43(3) .
N16 O5 1.229(7) .
N16 O4 1.252(6) .
N16 O6 1.264(6) .
O6A H6A 0.8200 .
O1W H1E 0.8588 .
O1W H1D 0.9454 .
O2W H2W 0.8200 .
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_4
C8 C3 C4 C5 2.0(10) . .
N3 C3 C4 C5 -175.7(6) . .
C3 C4 C5 N4 179.7(6) . .
C3 C4 C5 C6 -2.3(10) . .
N4 C5 C6 C7 179.9(6) . .
C4 C5 C6 C7 1.6(10) . .
N4 C5 C6 C14 -1.3(8) . .
C4 C5 C6 C14 -179.6(6) . .
C5 C6 C7 C8 -0.4(11) . .
C14 C6 C7 C8 -178.8(7) . .
C6 C7 C8 C3 0.0(11) . .
C4 C3 C8 C7 -0.9(10) . .
N3 C3 C8 C7 176.8(6) . .
N4 C9 C10 C11 72.3(9) . .
C9 C10 C11 C12 -174.2(8) . .
N4 C13 C14 C15 178.8(6) . .
C18 C13 C14 C15 -2.0(10) . .
N4 C13 C14 C6 -2.1(8) . .
C18 C13 C14 C6 177.1(6) . .
C7 C6 C14 C15 -0.5(14) . .
C5 C6 C14 C15 -179.0(7) . .
C7 C6 C14 C13 -179.5(8) . .
C5 C6 C14 C13 2.0(7) . .
C13 C14 C15 C16 1.7(10) . .
C6 C14 C15 C16 -177.2(7) . .
C14 C15 C16 C17 -0.7(11) . .
C15 C16 C17 C18 -0.1(11) . .
C15 C16 C17 N6 177.2(6) . .
C16 C17 C18 C13 -0.2(10) . .
N6 C17 C18 C13 -177.5(6) . .
N4 C13 C18 C17 -179.8(7) . .
C14 C13 C18 C17 1.2(10) . .
C28 C23 C24 C25 -2.7(10) . .
N9 C23 C24 C25 175.9(6) . .
C23 C24 C25 C26 1.1(10) . .
C24 C25 C26 C27 1.8(9) . .
C24 C25 C26 C38 -177.1(6) . .
C25 C26 C27 C28 -3.4(10) . .
C38 C26 C27 C28 175.7(6) . .
C25 C26 C27 N14 177.9(6) . .
C38 C26 C27 N14 -2.9(7) . .
C24 C23 C28 C27 1.2(9) . .
N9 C23 C28 C27 -177.4(5) . .
N14 C27 C28 C23 -179.8(6) . .
C26 C27 C28 C23 1.8(10) . .
N14 C29 C30 C31 -173.5(7) . .
C29 C30 C31 C32 -177.3(10) . .
N14 C33 C34 C35 -178.7(6) . .
C38 C33 C34 C35 1.5(9) . .
C33 C34 C35 C36 -1.4(10) . .
C33 C34 C35 N11 177.9(5) . .
C34 C35 C36 C37 -0.2(10) . .
N11 C35 C36 C37 -179.5(6) . .
C35 C36 C37 C38 1.7(10) . .
C36 C37 C38 C33 -1.5(9) . .
C36 C37 C38 C26 176.5(7) . .
C34 C33 C38 C37 -0.1(10) . .
N14 C33 C38 C37 -180.0(6) . .
C34 C33 C38 C26 -178.6(6) . .
N14 C33 C38 C26 1.5(7) . .
C25 C26 C38 C37 1.7(12) . .
C27 C26 C38 C37 -177.3(7) . .
C25 C26 C38 C33 179.9(7) . .
C27 C26 C38 C33 0.9(7) . .
N3 C2 N1 C1 0.7(7) . .
N3 C2 N1 Cu1 -176.1(4) . .
N2 C1 N1 C2 -0.8(8) . .
N2 C1 N1 Cu1 175.7(5) . .
N13 Cu1 N1 C2 3(2) 2_646 .
N8 Cu1 N1 C2 -95.2(5) . .
N7 Cu1 N1 C2 68.6(5) 2_547 .
O1' Cu1 N1 C2 -176.3(6) . .
O2 Cu1 N1 C2 154.8(5) . .
N13 Cu1 N1 C1 -173.0(17) 2_646 .
N8 Cu1 N1 C1 89.0(6) . .
N7 Cu1 N1 C1 -107.3(6) 2_547 .
O1' Cu1 N1 C1 7.8(7) . .
O2 Cu1 N1 C1 -21.1(6) . .
N1 C1 N2 N3 0.6(8) . .
N1 C2 N3 N2 -0.4(7) . .
N1 C2 N3 C3 179.6(5) . .
C1 N2 N3 C2 -0.1(7) . .
C1 N2 N3 C3 180.0(6) . .
C4 C3 N3 C2 23.8(9) . .
C8 C3 N3 C2 -154.0(6) . .
C4 C3 N3 N2 -156.3(6) . .
C8 C3 N3 N2 26.0(9) . .
C4 C5 N4 C13 178.2(7) . .
C6 C5 N4 C13 0.1(8) . .
C4 C5 N4 C9 0.7(11) . .
C6 C5 N4 C9 -177.4(6) . .
C14 C13 N4 C5 1.3(8) . .
C18 C13 N4 C5 -177.8(7) . .
C14 C13 N4 C9 178.6(6) . .
C18 C13 N4 C9 -0.4(12) . .
C10 C9 N4 C5 78.8(8) . .
C10 C9 N4 C13 -98.2(9) . .
N7 C20 N5 N6 -1.2(9) . .
N7 C19 N6 N5 -1.1(7) . .
N7 C19 N6 C17 173.6(6) . .
C20 N5 N6 C19 1.4(8) . .
C20 N5 N6 C17 -173.7(6) . .
C18 C17 N6 C19 146.1(6) . .
C16 C17 N6 C19 -31.4(9) . .
C18 C17 N6 N5 -39.8(9) . .
C16 C17 N6 N5 142.7(7) . .
N6 C19 N7 C20 0.3(7) . .
N6 C19 N7 Cu1 -166.8(4) . 2_557
N5 C20 N7 C19 0.7(9) . .
N5 C20 N7 Cu1 167.0(5) . 2_557
N9 C22 N8 C21 -0.5(6) . .
N9 C22 N8 Cu1 -177.4(4) . .
N10 C21 N8 C22 1.4(7) . .
N10 C21 N8 Cu1 178.0(4) . .
N1 Cu1 N8 C22 -124.9(5) . .
N13 Cu1 N8 C22 60.4(5) 2_646 .
N7 Cu1 N8 C22 138.1(6) 2_547 .
O1' Cu1 N8 C22 -31.6(6) . .
O2 Cu1 N8 C22 -27.7(5) . .
N1 Cu1 N8 C21 59.1(6) . .
N13 Cu1 N8 C21 -115.6(6) 2_646 .
N7 Cu1 N8 C21 -37.9(10) 2_547 .
O1' Cu1 N8 C21 152.4(7) . .
O2 Cu1 N8 C21 156.4(6) . .
N8 C22 N9 N10 -0.4(7) . .
N8 C22 N9 C23 -176.0(5) . .
C28 C23 N9 C22 162.4(6) . .
C24 C23 N9 C22 -16.3(9) . .
C28 C23 N9 N10 -12.7(9) . .
C24 C23 N9 N10 168.6(6) . .
N8 C21 N10 N9 -1.5(7) . .
C22 N9 N10 C21 1.1(7) . .
C23 N9 N10 C21 177.1(6) . .
N13 C39 N11 N12 0.8(7) . .
N13 C39 N11 C35 -179.6(5) . .
C34 C35 N11 C39 38.9(9) . .
C36 C35 N11 C39 -141.8(7) . .
C34 C35 N11 N12 -141.6(7) . .
C36 C35 N11 N12 37.7(9) . .
N13 C40 N12 N11 1.1(9) . .
C39 N11 N12 C40 -1.1(8) . .
C35 N11 N12 C40 179.3(6) . .
N11 C39 N13 C40 -0.1(7) . .
N11 C39 N13 Cu1 -175.3(4) . 2_656
N12 C40 N13 C39 -0.6(8) . .
N12 C40 N13 Cu1 175.0(5) . 2_656
C28 C27 N14 C33 -174.7(7) . .
C26 C27 N14 C33 3.9(7) . .
C28 C27 N14 C29 4.1(12) . .
C26 C27 N14 C29 -177.4(7) . .
C34 C33 N14 C27 176.8(7) . .
C38 C33 N14 C27 -3.3(7) . .
C34 C33 N14 C29 -1.9(11) . .
C38 C33 N14 C29 177.9(6) . .
C30 C29 N14 C27 -92.5(9) . .
C30 C29 N14 C33 86.0(8) . .
O1' N15 O2 Cu1 10.2(12) . .
O3 N15 O2 Cu1 158.2(12) . .
O1 N15 O2 Cu1 -15.5(13) . .
O3' N15 O2 Cu1 -126(2) . .
O2' N15 O2 Cu1 -162.6(19) . .
N1 Cu1 O2 N15 76.8(9) . .
N13 Cu1 O2 N15 -105.8(9) 2_646 .
N8 Cu1 O2 N15 -16.9(9) . .
N7 Cu1 O2 N15 167.1(9) 2_547 .
O1' Cu1 O2 N15 -8.9(10) . .
O2 N15 O1' Cu1 -12.0(14) . .
O3 N15 O1' Cu1 -155.9(14) . .
O1 N15 O1' Cu1 139(2) . .
O3' N15 O1' Cu1 116(3) . .
O2' N15 O1' Cu1 -6(3) . .
N1 Cu1 O1' N15 -85.9(19) . .
N13 Cu1 O1' N15 94.1(19) 2_646 .
N8 Cu1 O1' N15 -177(2) . .
N7 Cu1 O1' N15 6(2) 2_547 .
O2 Cu1 O1' N15 11.0(13) . .
