#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/97/7009750.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_7009750
loop_
_publ_author_name
'Tei, Lorenzo'
'Blake, Alexander J.'
'Bencini, Andrea'
'Valtancoli, Barbara'
'Wilson, Claire'
'Schröder, Martin'
_publ_section_title
;
 Synthesis, solution studies and structural characterisation of
 complexes of a mixed oxa--aza macrocycle bearing pendant amino arms
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4122
_journal_paper_doi               10.1039/b003352i
_journal_year                    2000
_chemical_formula_sum            'C16 H38 Cl2 Cu N6 O10'
_chemical_formula_weight         608.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'CH constrained, NH from difference map'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'from difference map'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.116(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2446(13)
_cell_length_b                   13.129(2)
_cell_length_c                   20.653(3)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      10
_cell_volume                     2459.7(6)
_computing_cell_refinement       'STADI4 v1.07'
_computing_data_collection       'STADI4 v1.07 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED v1.09 (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'SHELXTL v5.03 (Sheldrick,1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Stoe Stadi-4 four circle'
_diffrn_measurement_method       omega-theta
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6015
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        'linear isotropic decay 5.8'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'vibrant blue'
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    'CH riding, NH distance restraints'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4313
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0454P)²+5.4953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                3568
_reflns_number_total             4313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003352i.txt
_cod_data_source_block           n3o2cu
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+5.4953P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+5.4953P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7009750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44757(5) 0.26108(3) 0.16593(2) 0.02061(14) Uani 1 d . . .
N1 N 0.5689(3) 0.3348(2) 0.10578(15) 0.0216(7) Uani 1 d . . .
C2 C 0.4654(4) 0.4047(3) 0.0614(2) 0.0257(9) Uani 1 d . . .
H2A H 0.4413 0.3755 0.0164 0.031 Uiso 1 calc R . .
H2B H 0.5133 0.4716 0.0587 0.031 Uiso 1 calc R . .
C3 C 0.3258(4) 0.4186(3) 0.0882(2) 0.0243(8) Uani 1 d . . .
H3A H 0.3475 0.4573 0.1301 0.029 Uiso 1 calc R . .
H3B H 0.2529 0.4576 0.0563 0.029 Uiso 1 calc R . .
N4 N 0.2634(3) 0.3159(2) 0.09994(15) 0.0202(7) Uani 1 d . . .
C5 C 0.1994(4) 0.2703(3) 0.03366(19) 0.0253(9) Uani 1 d . . .
H5A H 0.2702 0.2812 0.0039 0.030 Uiso 1 calc R . .
H5B H 0.1080 0.3078 0.0148 0.030 Uiso 1 calc R . .
C6 C 0.1636(4) 0.1577(3) 0.0340(2) 0.0264(9) Uani 1 d . . .
H6A H 0.1248 0.1419 0.0743 0.032 Uiso 1 calc R . .
H6B H 0.0849 0.1422 -0.0045 0.032 Uiso 1 calc R . .
N7 N 0.2916(4) 0.0917(2) 0.03188(16) 0.0241(7) Uani 1 d . . .
C8 C 0.2913(4) 0.0538(3) -0.0352(2) 0.0281(9) Uani 1 d . . .
H8A H 0.1972 0.0177 -0.0511 0.034 Uiso 1 calc R . .
H8B H 0.3719 0.0036 -0.0329 0.034 Uiso 1 calc R . .
C9 C 0.3096(4) 0.1346(3) -0.08507(19) 0.0271(9) Uani 1 d . . .
H9A H 0.3015 0.1032 -0.1292 0.033 Uiso 1 calc R . .
H9B H 0.2306 0.1862 -0.0876 0.033 Uiso 1 calc R . .
O10 O 0.4492(3) 0.1821(2) -0.06640(13) 0.0276(6) Uani 1 d . . .
C11 C 0.4777(5) 0.2560(4) -0.1133(2) 0.0341(10) Uani 1 d . . .
H11A H 0.4091 0.3141 -0.1144 0.041 Uiso 1 calc R . .
H11B H 0.4617 0.2252 -0.1578 0.041 Uiso 1 calc R . .
C12 C 0.6338(5) 0.2926(3) -0.0942(2) 0.0321(10) Uani 1 d . . .
H12A H 0.7008 0.2331 -0.0883 0.038 Uiso 1 calc R . .
H12B H 0.6580 0.3347 -0.1305 0.038 Uiso 1 calc R . .
O13 O 0.6584(3) 0.3511(2) -0.03495(14) 0.0306(7) Uani 1 d . . .
C14 C 0.7372(5) 0.3017(4) 0.0225(2) 0.0325(10) Uani 1 d . . .
H14A H 0.8074 0.3509 0.0478 0.039 Uiso 1 calc R . .
H14B H 0.7955 0.2453 0.0087 0.039 Uiso 1 calc R . .
C15 C 0.6405(4) 0.2591(3) 0.06793(19) 0.0249(8) Uani 1 d . . .
H15A H 0.5619 0.2174 0.0410 0.030 Uiso 1 calc R . .
H15B H 0.7014 0.2128 0.0999 0.030 Uiso 1 calc R . .
C1A C 0.6782(5) 0.3964(3) 0.1518(2) 0.0278(9) Uani 1 d . . .
H1A1 H 0.6283 0.4551 0.1681 0.033 Uiso 1 calc R . .
H1A2 H 0.7540 0.4231 0.1283 0.033 Uiso 1 calc R . .
C2A C 0.7509(4) 0.3310(3) 0.20953(19) 0.0266(9) Uani 1 d . . .
H2A1 H 0.8135 0.2784 0.1943 0.032 Uiso 1 calc R . .
H2A2 H 0.8139 0.3736 0.2432 0.032 Uiso 1 calc R . .
N3A N 0.6336(4) 0.2822(3) 0.23803(17) 0.0290(8) Uani 1 d D . .
H3A1 H 0.612(5) 0.324(3) 0.2686(18) 0.035 Uiso 1 d D . .
H3A2 H 0.664(5) 0.223(2) 0.257(2) 0.035 Uiso 1 d D . .
C1B C 0.1415(4) 0.3280(3) 0.13735(19) 0.0226(8) Uani 1 d . . .
H1B1 H 0.0791 0.2662 0.1316 0.027 Uiso 1 calc R . .
H1B2 H 0.0792 0.3866 0.1194 0.027 Uiso 1 calc R . .
C2B C 0.2012(4) 0.3450(3) 0.21029(19) 0.0255(9) Uani 1 d . . .
H2B1 H 0.2476 0.4131 0.2174 0.031 Uiso 1 calc R . .
H2B2 H 0.1200 0.3415 0.2353 0.031 Uiso 1 calc R . .
N3B N 0.3113(4) 0.2648(3) 0.23331(17) 0.0263(7) Uani 1 d D . .
H3B1 H 0.268(5) 0.204(2) 0.235(2) 0.032 Uiso 1 d D . .
H3B2 H 0.351(5) 0.279(3) 0.2745(12) 0.032 Uiso 1 d D . .
C1C C 0.2949(5) 0.0041(3) 0.0762(2) 0.0275(9) Uani 1 d . . .
H1C1 H 0.3675 -0.0461 0.0662 0.033 Uiso 1 calc R . .
H1C2 H 0.1969 -0.0290 0.0678 0.033 Uiso 1 calc R . .
C2C C 0.3347(5) 0.0327(3) 0.1482(2) 0.0306(9) Uani 1 d . . .
H2C1 H 0.2520 0.0711 0.1606 0.037 Uiso 1 calc R . .
H2C2 H 0.3493 -0.0301 0.1752 0.037 Uiso 1 calc R . .
N3C N 0.4697(4) 0.0953(3) 0.16320(18) 0.0278(8) Uani 1 d D . .
H3C1 H 0.521(4) 0.075(3) 0.2023(14) 0.033 Uiso 1 d D . .
H3C2 H 0.527(4) 0.074(3) 0.1355(18) 0.033 Uiso 1 d D . .
Cl1 Cl -0.01590(11) 0.61120(7) 0.13790(5) 0.0292(2) Uani 1 d D . .
O2 O 0.0101(4) 0.7168(2) 0.12597(17) 0.0433(8) Uani 1 d D . .
O1 O -0.1098(11) 0.5910(9) 0.1856(5) 0.034(3) Uiso 0.33 d PD A 1
O3 O -0.040(2) 0.5468(9) 0.0806(5) 0.013(3) Uiso 0.33 d PD A 1
O4 O 0.1308(9) 0.5761(10) 0.1731(6) 0.033(5) Uiso 0.33 d PD A 1
O1' O -0.1427(11) 0.6082(8) 0.1698(6) 0.020(2) Uiso 0.33 d PD A 2
O3' O -0.0698(15) 0.5518(11) 0.0800(5) 0.034(6) Uiso 0.33 d PD A 2
O4' O 0.1122(12) 0.5729(8) 0.1848(6) 0.013(3) Uiso 0.33 d PD A 2
O1" O -0.1721(9) 0.6179(13) 0.1389(9) 0.084(5) Uiso 0.33 d PD A 3
O3" O 0.0028(14) 0.5647(10) 0.0765(4) 0.046(4) Uiso 0.33 d PD A 3
O4" O 0.0600(16) 0.5616(10) 0.1952(5) 0.064(5) Uiso 0.33 d PD A 3
Cl2 Cl 0.94575(10) 0.06083(7) 0.20275(5) 0.0267(2) Uani 1 d D . .
O5 O 0.8017(3) 0.0596(3) 0.21819(18) 0.0471(9) Uani 1 d D . .
O6 O 0.9390(4) 0.1117(3) 0.14106(16) 0.0452(8) Uani 1 d D . .
O7 O 0.9752(17) -0.0464(6) 0.1908(10) 0.033(5) Uiso 0.33 d PD B 1
O8 O 1.0657(12) 0.1091(12) 0.2475(6) 0.037(4) Uiso 0.33 d PD B 1
O7' O 1.0048(14) -0.0389(6) 0.2128(6) 0.030(3) Uiso 0.33 d PD B 2
O8' O 1.0314(11) 0.1343(7) 0.2479(5) 0.025(3) Uiso 0.33 d PD B 2
O7" O 1.0032(18) -0.0386(6) 0.1877(9) 0.027(4) Uiso 0.33 d PD B 3
O8" O 1.0444(14) 0.0916(11) 0.2625(5) 0.042(3) Uiso 0.33 d PD B 3
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
_geom_angle_publ_flag
N3B Cu1 N3A 92.43(14) . . y
N3B Cu1 N1 150.70(14) . . y
N3A Cu1 N1 84.12(13) . . y
N3B Cu1 N4 84.52(13) . . y
N3A Cu1 N4 152.04(14) . . y
N1 Cu1 N4 85.14(12) . . y
N3B Cu1 N3C 96.56(14) . . y
N3A Cu1 N3C 94.78(14) . . y
N1 Cu1 N3C 112.71(13) . . y
N4 Cu1 N3C 113.18(13) . . y
C1A N1 C15 112.4(3) . . ?
C1A N1 C2 109.4(3) . . ?
C15 N1 C2 112.4(3) . . ?
C1A N1 Cu1 104.6(2) . . ?
C15 N1 Cu1 110.4(2) . . ?
C2 N1 Cu1 107.3(2) . . ?
N1 C2 C3 109.8(3) . . ?
N4 C3 C2 109.4(3) . . ?
C1B N4 C3 109.8(3) . . ?
C1B N4 C5 108.0(3) . . ?
C3 N4 C5 107.7(3) . . ?
C1B N4 Cu1 107.5(2) . . ?
C3 N4 Cu1 97.1(2) . . ?
C5 N4 Cu1 125.7(2) . . ?
N4 C5 C6 115.5(3) . . ?
N7 C6 C5 113.3(3) . . ?
C1C N7 C8 108.6(3) . . ?
C1C N7 C6 111.3(3) . . ?
C8 N7 C6 111.8(3) . . ?
N7 C8 C9 115.2(3) . . ?
O10 C9 C8 109.8(3) . . ?
C9 O10 C11 113.0(3) . . ?
O10 C11 C12 109.5(3) . . ?
O13 C12 C11 112.6(3) . . ?
C14 O13 C12 116.2(3) . . ?
O13 C14 C15 114.5(3) . . ?
N1 C15 C14 116.7(3) . . ?
N1 C1A C2A 109.8(3) . . ?
N3A C2A C1A 108.1(3) . . ?
C2A N3A Cu1 110.2(2) . . ?
N4 C1B C2B 111.3(3) . . ?
N3B C2B C1B 108.1(3) . . ?
C2B N3B Cu1 105.9(2) . . ?
N7 C1C C2C 113.0(3) . . ?
N3C C2C C1C 112.4(3) . . ?
C2C N3C Cu1 118.6(3) . . ?
O4" Cl1 O3' 119.0(9) . . ?
O4" Cl1 O3 113.1(8) . . ?
O3' Cl1 O3 11.1(10) . . ?
O4" Cl1 O2 121.0(6) . . ?
O3' Cl1 O2 115.1(7) . . ?
O3 Cl1 O2 115.6(6) . . ?
O4" Cl1 O3" 114.6(8) . . ?
O3' Cl1 O3" 28.5(8) . . ?
O3 Cl1 O3" 19.4(8) . . ?
O2 Cl1 O3" 101.8(6) . . ?
O4" Cl1 O1' 85.5(8) . . ?
O3' Cl1 O1' 100.5(8) . . ?
O3 Cl1 O1' 110.2(9) . . ?
O2 Cl1 O1' 106.3(5) . . ?
O3" Cl1 O1' 129.0(7) . . ?
O4" Cl1 O1" 110.5(10) . . ?
O3' Cl1 O1" 81.9(9) . . ?
O3 Cl1 O1" 92.8(10) . . ?
O2 Cl1 O1" 98.3(7) . . ?
O3" Cl1 O1" 109.0(9) . . ?
O1' Cl1 O1" 26.1(7) . . ?
O4" Cl1 O1 67.3(8) . . ?
O3' Cl1 O1 107.9(8) . . ?
O3 Cl1 O1 115.4(9) . . ?
O2 Cl1 O1 115.7(5) . . ?
O3" Cl1 O1 134.6(7) . . ?
O1' Cl1 O1 18.2(6) . . ?
O1" Cl1 O1 43.7(8) . . ?
O4" Cl1 O4' 23.3(7) . . ?
O3' Cl1 O4' 118.1(8) . . ?
O3 Cl1 O4' 108.7(8) . . ?
O2 Cl1 O4' 107.7(5) . . ?
O3" Cl1 O4' 102.5(7) . . ?
O1' Cl1 O4' 108.1(8) . . ?
O1" Cl1 O4' 133.7(10) . . ?
O1 Cl1 O4' 90.1(8) . . ?
O4" Cl1 O4 35.6(8) . . ?
O3' Cl1 O4 112.2(8) . . ?
O3 Cl1 O4 101.8(8) . . ?
O2 Cl1 O4 102.5(5) . . ?
O3" Cl1 O4 92.6(7) . . ?
O1' Cl1 O4 120.8(8) . . ?
O1" Cl1 O4 146.1(9) . . ?
O1 Cl1 O4 102.7(7) . . ?
O4' Cl1 O4 12.7(7) . . ?
O7' Cl2 O5 107.8(6) . . ?
O7' Cl2 O6 120.8(5) . . ?
O5 Cl2 O6 108.8(2) . . ?
O7' Cl2 O8" 88.4(8) . . ?
O5 Cl2 O8" 106.0(6) . . ?
O6 Cl2 O8" 122.9(6) . . ?
O7' Cl2 O8 94.9(9) . . ?
O5 Cl2 O8 119.7(6) . . ?
O6 Cl2 O8 105.1(7) . . ?
O8" Cl2 O8 18.3(7) . . ?
O7' Cl2 O8' 111.7(7) . . ?
O5 Cl2 O8' 106.2(5) . . ?
O6 Cl2 O8' 100.7(5) . . ?
O8" Cl2 O8' 25.3(6) . . ?
O8 Cl2 O8' 18.2(7) . . ?
O7' Cl2 O7 19.6(8) . . ?
O5 Cl2 O7 103.8(7) . . ?
O6 Cl2 O7 106.1(8) . . ?
O8" Cl2 O7 107.8(9) . . ?
O8 Cl2 O7 112.6(9) . . ?
O8' Cl2 O7 130.2(8) . . ?
O7' Cl2 O7" 20.5(7) . . ?
O5 Cl2 O7" 115.4(6) . . ?
O6 Cl2 O7" 100.6(7) . . ?
O8" Cl2 O7" 103.6(10) . . ?
O8 Cl2 O7" 105.1(10) . . ?
O8' Cl2 O7" 123.3(9) . . ?
O7 Cl2 O7" 11.6(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3B 2.050(3) . y
Cu1 N3A 2.065(3) . y
Cu1 N1 2.068(3) . y
Cu1 N4 2.093(3) . y
Cu1 N3C 2.188(4) . y
N1 C1A 1.486(5) . ?
N1 C15 1.496(5) . ?
N1 C2 1.503(5) . ?
C2 C3 1.510(5) . ?
C3 N4 1.505(5) . ?
N4 C1B 1.492(5) . ?
N4 C5 1.506(5) . ?
C5 C6 1.515(5) . ?
C6 N7 1.475(5) . ?
N7 C1C 1.467(5) . ?
N7 C8 1.470(5) . ?
C8 C9 1.511(6) . ?
C9 O10 1.418(5) . ?
O10 C11 1.430(5) . ?
C11 C12 1.500(6) . ?
C12 O13 1.426(5) . ?
O13 C14 1.424(5) . ?
C14 C15 1.522(6) . ?
C1A C2A 1.517(6) . ?
C2A N3A 1.476(5) . ?
C1B C2B 1.518(5) . ?
C2B N3B 1.478(5) . ?
C1C C2C 1.508(6) . ?
C2C N3C 1.476(5) . ?
Cl1 O4" 1.414(7) . ?
Cl1 O3' 1.434(7) . ?
Cl1 O3 1.436(6) . ?
Cl1 O2 1.436(3) . ?
Cl1 O3" 1.448(7) . ?
Cl1 O1' 1.452(6) . ?
Cl1 O1" 1.451(7) . ?
Cl1 O1 1.458(6) . ?
Cl1 O4' 1.467(6) . ?
Cl1 O4 1.484(6) . ?
Cl2 O7' 1.418(6) . ?
Cl2 O5 1.428(3) . ?
Cl2 O6 1.429(3) . ?
Cl2 O8" 1.443(7) . ?
Cl2 O8 1.446(7) . ?
Cl2 O8' 1.464(6) . ?
Cl2 O7 1.463(7) . ?
Cl2 O7" 1.465(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N4 -52.6(4) . . . . y
C2 C3 N4 C5 -72.6(4) . . . . y
C3 N4 C5 C6 166.2(3) . . . . y
N4 C5 C6 N7 -84.0(4) . . . . y
C5 C6 N7 C8 -99.4(4) . . . . y
C6 N7 C8 C9 65.1(4) . . . . y
N7 C8 C9 O10 63.1(4) . . . . y
C8 C9 O10 C11 176.9(3) . . . . y
C9 O10 C11 C12 -172.9(3) . . . . y
O10 C11 C12 O13 -68.1(5) . . . . y
C11 C12 O13 C14 105.0(4) . . . . y
C12 O13 C14 C15 -99.3(4) . . . . y
O13 C14 C15 N1 -71.4(5) . . . . y
C14 C15 N1 C2 61.8(4) . . . . y
C15 N1 C2 C3 137.2(3) . . . . y
N1 C1A C2A N3A -52.3(4) . . . . y
N4 C1B C2B N3B -50.4(4) . . . . y
N7 C1C C2C N3C -50.7(5) . . . . y
N3B Cu1 N1 C1A 60.2(4) . . . . ?
N3A Cu1 N1 C1A -24.3(2) . . . . ?
N4 Cu1 N1 C1A 129.9(2) . . . . ?
N3C Cu1 N1 C1A -117.0(2) . . . . ?
N3B Cu1 N1 C15 -178.7(3) . . . . ?
N3A Cu1 N1 C15 96.9(2) . . . . ?
N4 Cu1 N1 C15 -109.0(2) . . . . ?
N3C Cu1 N1 C15 4.1(3) . . . . ?
N3B Cu1 N1 C2 -55.9(4) . . . . ?
N3A Cu1 N1 C2 -140.4(3) . . . . ?
N4 Cu1 N1 C2 13.8(2) . . . . ?
N3C Cu1 N1 C2 126.9(2) . . . . ?
C1A N1 C2 C3 -97.2(4) . . . . ?
Cu1 N1 C2 C3 15.7(4) . . . . ?
C2 C3 N4 C1B 170.0(3) . . . . ?
C2 C3 N4 Cu1 58.5(3) . . . . ?
N3B Cu1 N4 C1B 0.8(2) . . . . ?
N3A Cu1 N4 C1B -84.1(4) . . . . ?
N1 Cu1 N4 C1B -151.8(2) . . . . ?
N3C Cu1 N4 C1B 95.6(2) . . . . ?
N3B Cu1 N4 C3 114.2(2) . . . . ?
N3A Cu1 N4 C3 29.3(4) . . . . ?
N1 Cu1 N4 C3 -38.4(2) . . . . ?
N3C Cu1 N4 C3 -151.0(2) . . . . ?
N3B Cu1 N4 C5 -127.9(3) . . . . ?
N3A Cu1 N4 C5 147.2(3) . . . . ?
N1 Cu1 N4 C5 79.5(3) . . . . ?
N3C Cu1 N4 C5 -33.1(3) . . . . ?
C1B N4 C5 C6 -75.2(4) . . . . ?
Cu1 N4 C5 C6 53.3(4) . . . . ?
C5 C6 N7 C1C 139.0(3) . . . . ?
C1C N7 C8 C9 -171.7(3) . . . . ?
C1A N1 C15 C14 -62.2(4) . . . . ?
Cu1 N1 C15 C14 -178.5(3) . . . . ?
C15 N1 C1A C2A -72.0(4) . . . . ?
C2 N1 C1A C2A 162.4(3) . . . . ?
Cu1 N1 C1A C2A 47.7(3) . . . . ?
C1A C2A N3A Cu1 29.2(4) . . . . ?
N3B Cu1 N3A C2A -153.7(3) . . . . ?
N1 Cu1 N3A C2A -2.8(3) . . . . ?
N4 Cu1 N3A C2A -70.8(4) . . . . ?
N3C Cu1 N3A C2A 109.5(3) . . . . ?
C3 N4 C1B C2B -78.6(4) . . . . ?
C5 N4 C1B C2B 164.1(3) . . . . ?
Cu1 N4 C1B C2B 25.9(4) . . . . ?
C1B C2B N3B Cu1 48.2(3) . . . . ?
N3A Cu1 N3B C2B 125.0(3) . . . . ?
N1 Cu1 N3B C2B 42.7(4) . . . . ?
N4 Cu1 N3B C2B -27.2(2) . . . . ?
N3C Cu1 N3B C2B -139.9(2) . . . . ?
C8 N7 C1C C2C 165.1(3) . . . . ?
C6 N7 C1C C2C -71.4(4) . . . . ?
C1C C2C N3C Cu1 96.0(4) . . . . ?
N3B Cu1 N3C C2C 54.7(3) . . . . ?
N3A Cu1 N3C C2C 147.7(3) . . . . ?
N1 Cu1 N3C C2C -126.7(3) . . . . ?
N4 Cu1 N3C C2C -32.2(3) . . . . ?
