#------------------------------------------------------------------------------
#$Date: 2018-01-16 10:55:44 +0200 (Tue, 16 Jan 2018) $
#$Revision: 205247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/86/1548691.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_1548691
loop_
_publ_author_name
'Manuela Stefanelli'
'Sara Nardis'
'Frank R. Fronczek'
'Kevin M. Smith'
'Roberto Paolesse'
_publ_section_title
;
 Copper beta-trinitrocorrolates
;
_journal_name_full               'Journal of Porphyrins and Phthalocyanines'
_journal_page_first              440
_journal_paper_doi               10.1142/S1088424613500120
_journal_volume                  17
_journal_year                    2013
_chemical_formula_moiety         'C49 H44 Cu N7 O6, 1.02(C H Cl3)'
_chemical_formula_sum            'C50.02 H45.02 Cl3.06 Cu N7 O6'
_chemical_formula_weight         1012.21
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 124.292(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.7684(15)
_cell_length_b                   27.1189(15)
_cell_length_c                   19.3749(19)
_cell_measurement_reflns_used    2066
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      48.20
_cell_measurement_theta_min      2.89
_cell_volume                     10317.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.1900
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14516
_diffrn_reflns_theta_full        55.62
_diffrn_reflns_theta_max         55.62
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_T_max  0.8637
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4185
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         6151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1395P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2524
_reflns_number_gt                2458
_reflns_number_total             6151
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            NIHMS521254-supplement-X-ray_CIF.cif
_cod_data_source_block           MS1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        10317.7(13)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c  '
_cod_database_code               1548691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.57560(6) 0.43211(4) 0.35821(8) 0.0589(5) Uani 1 1 d . . .
O1 O 0.6330(4) 0.2053(3) 0.3471(5) 0.117(3) Uani 1 1 d . . .
O2 O 0.6394(4) 0.2501(3) 0.2593(6) 0.089(3) Uani 1 1 d . . .
O3 O 0.5847(4) 0.6404(3) 0.2993(6) 0.108(3) Uani 1 1 d . . .
O4 O 0.5523(4) 0.6626(3) 0.3813(6) 0.121(3) Uani 1 1 d . . .
O5 O 0.3909(3) 0.4366(2) 0.4616(4) 0.0623(18) Uani 1 1 d . . .
O6 O 0.3350(3) 0.3712(2) 0.3933(4) 0.0712(19) Uani 1 1 d . . .
N1 N 0.5913(4) 0.3630(2) 0.3640(4) 0.058(2) Uani 1 1 d . . .
N2 N 0.6510(3) 0.4448(2) 0.3528(4) 0.052(2) Uani 1 1 d . . .
N3 N 0.5598(3) 0.4981(2) 0.3752(4) 0.054(2) Uani 1 1 d . . .
N4 N 0.4956(3) 0.4102(2) 0.3478(4) 0.0495(19) Uani 1 1 d . . .
N5 N 0.6291(5) 0.2438(3) 0.3124(7) 0.082(3) Uani 1 1 d . . .
N6 N 0.5635(5) 0.6301(4) 0.3452(8) 0.111(4) Uani 1 1 d . . .
N7 N 0.3800(4) 0.4024(3) 0.4134(5) 0.060(2) Uani 1 1 d . . .
C1 C 0.5416(5) 0.3341(3) 0.3561(6) 0.060(3) Uani 1 1 d . . .
C2 C 0.5535(5) 0.2845(3) 0.3454(6) 0.066(3) Uani 1 1 d . . .
H2 H 0.5281 0.2564 0.3418 0.079 Uiso 1 1 calc R . .
C3 C 0.6091(5) 0.2855(3) 0.3415(6) 0.060(3) Uani 1 1 d . . .
C4 C 0.6341(5) 0.3353(3) 0.3511(6) 0.061(3) Uani 1 1 d . . .
C5 C 0.6897(4) 0.3587(3) 0.3557(5) 0.053(2) Uani 1 1 d . . .
C6 C 0.6995(5) 0.4104(3) 0.3651(6) 0.059(3) Uani 1 1 d . . .
C7 C 0.7630(4) 0.4343(3) 0.3941(5) 0.057(3) Uani 1 1 d . . .
H7 H 0.8028 0.4188 0.4043 0.069 Uiso 1 1 calc R . .
C8 C 0.7563(5) 0.4825(3) 0.4044(6) 0.063(3) Uani 1 1 d . . .
H8 H 0.7902 0.5074 0.4240 0.076 Uiso 1 1 calc R . .
C9 C 0.6860(5) 0.4889(3) 0.3793(6) 0.059(3) Uani 1 1 d . . .
C10 C 0.6583(4) 0.5342(3) 0.3819(5) 0.050(2) Uani 1 1 d . . .
C11 C 0.5926(5) 0.5381(3) 0.3691(6) 0.059(3) Uani 1 1 d . . .
C12 C 0.5517(5) 0.5802(3) 0.3558(6) 0.055(3) Uani 1 1 d . . .
C13 C 0.4963(4) 0.5680(3) 0.3522(6) 0.058(3) Uani 1 1 d . . .
H13 H 0.4610 0.5892 0.3437 0.070 Uiso 1 1 calc R . .
C14 C 0.5014(4) 0.5153(3) 0.3641(5) 0.049(2) Uani 1 1 d . . .
C15 C 0.4521(5) 0.4866(3) 0.3650(6) 0.062(3) Uani 1 1 d . . .
C16 C 0.4536(4) 0.4344(3) 0.3643(6) 0.059(3) Uani 1 1 d . . .
C17 C 0.4211(4) 0.3972(3) 0.3807(6) 0.055(3) Uani 1 1 d . . .
C18 C 0.4427(5) 0.3519(3) 0.3739(6) 0.061(3) Uani 1 1 d . . .
H18 H 0.4273 0.3206 0.3788 0.073 Uiso 1 1 calc R . .
C19 C 0.4914(4) 0.3614(3) 0.3583(6) 0.050(3) Uani 1 1 d . . .
C20 C 0.7413(4) 0.3272(3) 0.3592(7) 0.063(3) Uani 1 1 d . . .
C21 C 0.7765(4) 0.2910(3) 0.4213(6) 0.064(3) Uani 1 1 d . . .
H21 H 0.7672 0.2864 0.4626 0.077 Uiso 1 1 calc R . .
C22 C 0.8246(4) 0.2621(3) 0.4219(7) 0.063(3) Uani 1 1 d . . .
H22 H 0.8475 0.2374 0.4635 0.076 Uiso 1 1 calc R . .
C23 C 0.8402(5) 0.2680(3) 0.3645(7) 0.064(3) Uani 1 1 d . . .
C24 C 0.8062(5) 0.3035(3) 0.3035(6) 0.070(3) Uani 1 1 d . . .
H24 H 0.8157 0.3078 0.2623 0.084 Uiso 1 1 calc R . .
C25 C 0.7584(5) 0.3325(3) 0.3025(7) 0.077(3) Uani 1 1 d . . .
H25 H 0.7362 0.3573 0.2609 0.093 Uiso 1 1 calc R . .
C26 C 0.8930(5) 0.2334(3) 0.3643(8) 0.071(3) Uani 1 1 d . . .
C27 C 0.8554(6) 0.1877(4) 0.3131(10) 0.160(7) Uani 1 1 d . . .
H27A H 0.8349 0.1707 0.3384 0.241 Uiso 1 1 calc R . .
H27B H 0.8875 0.1656 0.3120 0.241 Uiso 1 1 calc R . .
H27C H 0.8195 0.1976 0.2559 0.241 Uiso 1 1 calc R . .
C28 C 0.9456(6) 0.2168(5) 0.4491(8) 0.148(6) Uani 1 1 d . . .
H28A H 0.9239 0.2016 0.4745 0.222 Uiso 1 1 calc R . .
H28B H 0.9729 0.2451 0.4829 0.222 Uiso 1 1 calc R . .
H28C H 0.9751 0.1926 0.4468 0.222 Uiso 1 1 calc R . .
C29 C 0.9216(5) 0.2549(4) 0.3201(7) 0.101(4) Uani 1 1 d . . .
H29A H 0.8844 0.2649 0.2637 0.152 Uiso 1 1 calc R . .
H29B H 0.9500 0.2302 0.3164 0.152 Uiso 1 1 calc R . .
H29C H 0.9494 0.2837 0.3510 0.152 Uiso 1 1 calc R . .
C30 C 0.7011(4) 0.5799(3) 0.4050(7) 0.054(3) Uani 1 1 d . . .
C31 C 0.7261(5) 0.5927(3) 0.3581(6) 0.066(3) Uani 1 1 d . . .
H31 H 0.7144 0.5741 0.3102 0.079 Uiso 1 1 calc R . .
C32 C 0.7689(5) 0.6334(3) 0.3832(8) 0.082(4) Uani 1 1 d . . .
H32 H 0.7863 0.6420 0.3511 0.099 Uiso 1 1 calc R . .
C33 C 0.7874(5) 0.6619(4) 0.4510(9) 0.092(4) Uani 1 1 d . . .
C34 C 0.7586(5) 0.6477(4) 0.4945(7) 0.091(4) Uani 1 1 d . . .
H34 H 0.7693 0.6664 0.5419 0.109 Uiso 1 1 calc R . .
C35 C 0.7164(5) 0.6085(4) 0.4721(7) 0.072(3) Uani 1 1 d . . .
H35 H 0.6973 0.6008 0.5027 0.086 Uiso 1 1 calc R . .
C36 C 0.8358(7) 0.7054(6) 0.4766(13) 0.139(7) Uani 1 1 d . . .
C37 C 0.8549(7) 0.7268(5) 0.5616(12) 0.193(8) Uani 1 1 d . . .
H37A H 0.8768 0.7012 0.6047 0.289 Uiso 1 1 calc R . .
H37B H 0.8136 0.7383 0.5565 0.289 Uiso 1 1 calc R . .
H37C H 0.8864 0.7546 0.5774 0.289 Uiso 1 1 calc R . .
C38 C 0.8062(11) 0.7446(6) 0.4108(14) 0.249(12) Uani 1 1 d . . .
H38A H 0.7956 0.7306 0.3581 0.374 Uiso 1 1 calc R . .
H38B H 0.8393 0.7714 0.4283 0.374 Uiso 1 1 calc R . .
H38C H 0.7645 0.7575 0.4030 0.374 Uiso 1 1 calc R . .
C39 C 0.9001(8) 0.6845(6) 0.4870(15) 0.306(15) Uani 1 1 d . . .
H39A H 0.9225 0.6615 0.5342 0.459 Uiso 1 1 calc R . .
H39B H 0.9314 0.7115 0.4976 0.459 Uiso 1 1 calc R . .
H39C H 0.8877 0.6671 0.4359 0.459 Uiso 1 1 calc R . .
C40 C 0.3950(5) 0.5117(4) 0.3633(6) 0.059(3) Uani 1 1 d . . .
C41 C 0.4089(5) 0.5499(3) 0.4197(6) 0.059(3) Uani 1 1 d . . .
H41 H 0.4544 0.5606 0.4587 0.071 Uiso 1 1 calc R . .
C42 C 0.3560(5) 0.5717(3) 0.4181(6) 0.064(3) Uani 1 1 d . . .
H42 H 0.3655 0.5983 0.4551 0.076 Uiso 1 1 calc R . .
C43 C 0.2890(5) 0.5561(3) 0.3641(7) 0.062(3) Uani 1 1 d . . .
C44 C 0.2760(4) 0.5186(3) 0.3076(6) 0.058(3) Uani 1 1 d . . .
H44 H 0.2305 0.5083 0.2679 0.070 Uiso 1 1 calc R . .
C45 C 0.3287(5) 0.4965(3) 0.3092(6) 0.060(3) Uani 1 1 d . . .
H45 H 0.3191 0.4700 0.2721 0.072 Uiso 1 1 calc R . .
C46 C 0.2277(5) 0.5793(4) 0.3615(7) 0.075(3) Uani 1 1 d . . .
C47 C 0.1793(4) 0.6021(3) 0.2759(6) 0.077(3) Uani 1 1 d . . .
H47A H 0.1634 0.5766 0.2329 0.115 Uiso 1 1 calc R . .
H47B H 0.2030 0.6280 0.2664 0.115 Uiso 1 1 calc R . .
H47C H 0.1402 0.6165 0.2731 0.115 Uiso 1 1 calc R . .
C48 C 0.1916(5) 0.5375(4) 0.3751(7) 0.093(4) Uani 1 1 d . . .
H48A H 0.1759 0.5127 0.3311 0.140 Uiso 1 1 calc R . .
H48B H 0.1524 0.5508 0.3732 0.140 Uiso 1 1 calc R . .
H48C H 0.2233 0.5222 0.4298 0.140 Uiso 1 1 calc R . .
C49 C 0.2521(5) 0.6197(4) 0.4286(7) 0.089(3) Uani 1 1 d . . .
H49A H 0.2745 0.6461 0.4181 0.133 Uiso 1 1 calc R . .
H49B H 0.2844 0.6055 0.4840 0.133 Uiso 1 1 calc R . .
H49C H 0.2129 0.6332 0.4266 0.133 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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 Cu1 N4 169.0(3) . .
N2 Cu1 N3 97.2(3) . .
N4 Cu1 N3 91.7(3) . .
N2 Cu1 N1 91.2(3) . .
N4 Cu1 N1 81.3(3) . .
N3 Cu1 N1 166.3(3) . .
C1 N1 C4 110.3(7) . .
C1 N1 Cu1 115.7(6) . .
C4 N1 Cu1 131.1(6) . .
C9 N2 C6 104.5(7) . .
C9 N2 Cu1 121.9(6) . .
C6 N2 Cu1 126.1(6) . .
C14 N3 C11 106.9(7) . .
C14 N3 Cu1 125.5(6) . .
C11 N3 Cu1 123.4(5) . .
C19 N4 C16 108.0(7) . .
C19 N4 Cu1 116.5(6) . .
C16 N4 Cu1 130.1(6) . .
O2 N5 O1 127.4(11) . .
O2 N5 C3 119.5(9) . .
O1 N5 C3 113.1(10) . .
O4 N6 O3 122.0(12) . .
O4 N6 C12 118.2(12) . .
O3 N6 C12 119.8(11) . .
O5 N7 O6 121.8(8) . .
O5 N7 C17 119.9(7) . .
O6 N7 C17 118.3(8) . .
N1 C1 C2 109.5(8) . .
N1 C1 C19 112.9(8) . .
C2 C1 C19 137.6(9) . .
C3 C2 C1 105.6(8) . .
C3 C2 H2 127.2 . .
C1 C2 H2 127.2 . .
C2 C3 C4 110.6(8) . .
C2 C3 N5 122.9(9) . .
C4 C3 N5 125.1(9) . .
N1 C4 C5 119.6(8) . .
N1 C4 C3 103.7(8) . .
C5 C4 C3 136.5(8) . .
C6 C5 C4 122.0(8) . .
C6 C5 C20 120.0(8) . .
C4 C5 C20 117.8(8) . .
N2 C6 C5 125.4(8) . .
N2 C6 C7 110.5(8) . .
C5 C6 C7 123.9(8) . .
C8 C7 C6 108.1(8) . .
C8 C7 H7 126.0 . .
C6 C7 H7 126.0 . .
C7 C8 C9 105.9(8) . .
C7 C8 H8 127.1 . .
C9 C8 H8 127.1 . .
N2 C9 C10 125.1(8) . .
N2 C9 C8 110.9(7) . .
C10 C9 C8 124.0(8) . .
C9 C10 C11 122.7(8) . .
C9 C10 C30 118.7(8) . .
C11 C10 C30 118.5(7) . .
N3 C11 C12 106.5(7) . .
N3 C11 C10 122.6(8) . .
C12 C11 C10 130.8(9) . .
C13 C12 N6 120.1(9) . .
C13 C12 C11 111.6(8) . .
N6 C12 C11 128.2(10) . .
C12 C13 C14 104.3(7) . .
C12 C13 H13 127.9 . .
C14 C13 H13 127.9 . .
N3 C14 C15 125.9(8) . .
N3 C14 C13 110.6(7) . .
C15 C14 C13 123.4(8) . .
C14 C15 C16 121.6(8) . .
C14 C15 C40 119.6(8) . .
C16 C15 C40 118.7(8) . .
N4 C16 C17 105.8(8) . .
N4 C16 C15 120.4(8) . .
C17 C16 C15 133.8(9) . .
C18 C17 C16 109.7(8) . .
C18 C17 N7 121.0(8) . .
C16 C17 N7 128.6(8) . .
C17 C18 C19 105.2(8) . .
C17 C18 H18 127.4 . .
C19 C18 H18 127.4 . .
N4 C19 C18 111.0(8) . .
N4 C19 C1 111.8(8) . .
C18 C19 C1 137.1(8) . .
C25 C20 C21 117.1(9) . .
C25 C20 C5 121.2(10) . .
C21 C20 C5 121.7(10) . .
C22 C21 C20 119.5(9) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C23 C22 C21 122.1(9) . .
C23 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
C22 C23 C24 118.9(9) . .
C22 C23 C26 121.1(9) . .
C24 C23 C26 119.9(10) . .
C25 C24 C23 119.5(10) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C20 122.9(10) . .
C24 C25 H25 118.6 . .
C20 C25 H25 118.6 . .
C28 C26 C29 112.9(9) . .
C28 C26 C27 107.4(10) . .
C29 C26 C27 103.7(10) . .
C28 C26 C23 111.0(9) . .
C29 C26 C23 113.2(8) . .
C27 C26 C23 108.2(8) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C35 C30 C31 120.0(9) . .
C35 C30 C10 121.3(9) . .
C31 C30 C10 118.7(9) . .
C30 C31 C32 118.1(10) . .
C30 C31 H31 121.0 . .
C32 C31 H31 121.0 . .
C33 C32 C31 124.0(10) . .
C33 C32 H32 118.0 . .
C31 C32 H32 118.0 . .
C32 C33 C34 114.9(10) . .
C32 C33 C36 121.6(13) . .
C34 C33 C36 123.4(13) . .
C35 C34 C33 123.2(11) . .
C35 C34 H34 118.4 . .
C33 C34 H34 118.4 . .
C34 C35 C30 119.8(10) . .
C34 C35 H35 120.1 . .
C30 C35 H35 120.1 . .
C38 C36 C33 111.6(14) . .
C38 C36 C39 109.2(16) . .
C33 C36 C39 105.8(11) . .
C38 C36 C37 110.6(14) . .
C33 C36 C37 110.6(14) . .
C39 C36 C37 108.9(15) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C45 C40 C41 118.6(9) . .
C45 C40 C15 121.0(9) . .
C41 C40 C15 120.3(9) . .
C42 C41 C40 119.3(9) . .
C42 C41 H41 120.4 . .
C40 C41 H41 120.4 . .
C41 C42 C43 122.2(9) . .
C41 C42 H42 118.9 . .
C43 C42 H42 118.9 . .
C42 C43 C44 117.8(8) . .
C42 C43 C46 123.7(10) . .
C44 C43 C46 118.5(9) . .
C45 C44 C43 120.2(9) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C44 C45 C40 121.8(9) . .
C44 C45 H45 119.1 . .
C40 C45 H45 119.1 . .
C47 C46 C48 109.6(8) . .
C47 C46 C49 109.0(9) . .
C48 C46 C49 111.2(9) . .
C47 C46 C43 108.6(8) . .
C48 C46 C43 107.4(8) . .
C49 C46 C43 111.0(8) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C46 C49 H49A 109.5 . .
C46 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C46 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.886(6) .
Cu1 N4 1.891(6) .
Cu1 N3 1.895(6) .
Cu1 N1 1.903(6) .
O1 N5 1.218(10) .
O2 N5 1.197(10) .
O3 N6 1.276(11) .
O4 N6 1.244(11) .
O5 N7 1.235(8) .
O6 N7 1.242(8) .
N1 C1 1.351(9) .
N1 C4 1.395(9) .
N2 C9 1.380(10) .
N2 C6 1.394(9) .
N3 C14 1.362(9) .
N3 C11 1.381(10) .
N4 C19 1.351(9) .
N4 C16 1.375(10) .
N5 C3 1.457(12) .
N6 C12 1.420(12) .
N7 C17 1.440(10) .
C1 C2 1.414(11) .
C1 C19 1.425(11) .
C2 C3 1.367(11) .
C2 H2 0.9500 .
C3 C4 1.445(11) .
C4 C5 1.423(11) .
C5 C6 1.415(11) .
C5 C20 1.466(11) .
C6 C7 1.434(11) .
C7 C8 1.347(10) .
C7 H7 0.9500 .
C8 C9 1.463(11) .
C8 H8 0.9500 .
C9 C10 1.409(11) .
C10 C11 1.440(11) .
C10 C30 1.503(11) .
C11 C12 1.425(11) .
C12 C13 1.322(10) .
C13 C14 1.441(10) .
C13 H13 0.9500 .
C14 C15 1.415(11) .
C15 C16 1.417(11) .
C15 C40 1.500(11) .
C16 C17 1.411(11) .
C17 C18 1.367(10) .
C18 C19 1.377(10) .
C18 H18 0.9500 .
C20 C25 1.376(11) .
C20 C21 1.406(12) .
C21 C22 1.380(11) .
C21 H21 0.9500 .
C22 C23 1.366(11) .
C22 H22 0.9500 .
C23 C24 1.378(12) .
C23 C26 1.569(12) .
C24 C25 1.372(11) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C28 1.467(13) .
C26 C29 1.480(11) .
C26 C27 1.521(13) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C35 1.376(11) .
C30 C31 1.379(11) .
C31 C32 1.392(11) .
C31 H31 0.9500 .
C32 C33 1.366(13) .
C32 H32 0.9500 .
C33 C34 1.405(13) .
C33 C36 1.522(15) .
C34 C35 1.354(12) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C38 1.50(2) .
C36 C39 1.534(17) .
C36 C37 1.555(19) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C45 1.376(11) .
C40 C41 1.405(11) .
C41 C42 1.373(10) .
C41 H41 0.9500 .
C42 C43 1.390(11) .
C42 H42 0.9500 .
C43 C44 1.396(11) .
C43 C46 1.561(12) .
C44 C45 1.373(10) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.518(12) .
C46 C48 1.533(12) .
C46 C49 1.542(12) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
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
N2 Cu1 N1 C1 -170.1(7) . . . .
N4 Cu1 N1 C1 1.8(6) . . . .
N3 Cu1 N1 C1 61.5(15) . . . .
N2 Cu1 N1 C4 -11.3(8) . . . .
N4 Cu1 N1 C4 160.6(8) . . . .
N3 Cu1 N1 C4 -139.7(12) . . . .
N4 Cu1 N2 C9 158.7(13) . . . .
N3 Cu1 N2 C9 15.0(7) . . . .
N1 Cu1 N2 C9 -154.3(7) . . . .
N4 Cu1 N2 C6 -56.3(18) . . . .
N3 Cu1 N2 C6 160.0(7) . . . .
N1 Cu1 N2 C6 -9.3(7) . . . .
N2 Cu1 N3 C14 162.9(7) . . . .
N4 Cu1 N3 C14 -10.6(7) . . . .
N1 Cu1 N3 C14 -69.2(16) . . . .
N2 Cu1 N3 C11 8.9(7) . . . .
N4 Cu1 N3 C11 -164.7(7) . . . .
N1 Cu1 N3 C11 136.8(12) . . . .
N2 Cu1 N4 C19 54.6(18) . . . .
N3 Cu1 N4 C19 -161.3(6) . . . .
N1 Cu1 N4 C19 6.9(6) . . . .
N2 Cu1 N4 C16 -154.9(13) . . . .
N3 Cu1 N4 C16 -10.8(8) . . . .
N1 Cu1 N4 C16 157.4(8) . . . .
C4 N1 C1 C2 5.8(10) . . . .
Cu1 N1 C1 C2 168.8(6) . . . .
C4 N1 C1 C19 -172.7(7) . . . .
Cu1 N1 C1 C19 -9.6(10) . . . .
N1 C1 C2 C3 -4.1(11) . . . .
C19 C1 C2 C3 173.7(11) . . . .
C1 C2 C3 C4 1.1(11) . . . .
C1 C2 C3 N5 -165.8(9) . . . .
O2 N5 C3 C2 128.6(12) . . . .
O1 N5 C3 C2 -51.1(13) . . . .
O2 N5 C3 C4 -36.3(16) . . . .
O1 N5 C3 C4 143.9(10) . . . .
C1 N1 C4 C5 179.3(8) . . . .
Cu1 N1 C4 C5 19.7(12) . . . .
C1 N1 C4 C3 -4.8(10) . . . .
Cu1 N1 C4 C3 -164.5(6) . . . .
C2 C3 C4 N1 2.2(10) . . . .
N5 C3 C4 N1 168.7(9) . . . .
C2 C3 C4 C5 177.0(10) . . . .
N5 C3 C4 C5 -16.5(18) . . . .
N1 C4 C5 C6 -6.2(13) . . . .
C3 C4 C5 C6 179.7(10) . . . .
N1 C4 C5 C20 167.5(8) . . . .
C3 C4 C5 C20 -6.6(17) . . . .
C9 N2 C6 C5 172.6(9) . . . .
Cu1 N2 C6 C5 22.8(13) . . . .
C9 N2 C6 C7 -3.7(10) . . . .
Cu1 N2 C6 C7 -153.5(6) . . . .
C4 C5 C6 N2 -14.8(15) . . . .
C20 C5 C6 N2 171.6(9) . . . .
C4 C5 C6 C7 161.0(9) . . . .
C20 C5 C6 C7 -12.6(14) . . . .
N2 C6 C7 C8 3.2(11) . . . .
C5 C6 C7 C8 -173.2(9) . . . .
C6 C7 C8 C9 -1.2(10) . . . .
C6 N2 C9 C10 -177.2(9) . . . .
Cu1 N2 C9 C10 -25.8(13) . . . .
C6 N2 C9 C8 2.9(10) . . . .
Cu1 N2 C9 C8 154.3(6) . . . .
C7 C8 C9 N2 -1.1(11) . . . .
C7 C8 C9 C10 179.0(9) . . . .
N2 C9 C10 C11 9.9(14) . . . .
C8 C9 C10 C11 -170.2(9) . . . .
N2 C9 C10 C30 -174.6(8) . . . .
C8 C9 C10 C30 5.3(14) . . . .
C14 N3 C11 C12 1.4(10) . . . .
Cu1 N3 C11 C12 159.6(6) . . . .
C14 N3 C11 C10 176.7(8) . . . .
Cu1 N3 C11 C10 -25.1(12) . . . .
C9 C10 C11 N3 17.6(13) . . . .
C30 C10 C11 N3 -158.0(8) . . . .
C9 C10 C11 C12 -168.4(10) . . . .
C30 C10 C11 C12 16.1(15) . . . .
O4 N6 C12 C13 43.4(16) . . . .
O3 N6 C12 C13 -136.2(11) . . . .
O4 N6 C12 C11 -138.0(11) . . . .
O3 N6 C12 C11 42.4(17) . . . .
N3 C11 C12 C13 -1.1(11) . . . .
C10 C11 C12 C13 -175.8(9) . . . .
N3 C11 C12 N6 -179.7(10) . . . .
C10 C11 C12 N6 5.5(18) . . . .
N6 C12 C13 C14 179.0(10) . . . .
C11 C12 C13 C14 0.3(11) . . . .
C11 N3 C14 C15 179.6(8) . . . .
Cu1 N3 C14 C15 22.1(12) . . . .
C11 N3 C14 C13 -1.3(10) . . . .
Cu1 N3 C14 C13 -158.9(6) . . . .
C12 C13 C14 N3 0.7(10) . . . .
C12 C13 C14 C15 179.7(8) . . . .
N3 C14 C15 C16 -10.7(14) . . . .
C13 C14 C15 C16 170.4(9) . . . .
N3 C14 C15 C40 171.8(8) . . . .
C13 C14 C15 C40 -7.1(14) . . . .
C19 N4 C16 C17 -3.1(9) . . . .
Cu1 N4 C16 C17 -155.5(6) . . . .
C19 N4 C16 C15 174.7(8) . . . .
Cu1 N4 C16 C15 22.3(12) . . . .
C14 C15 C16 N4 -11.5(14) . . . .
C40 C15 C16 N4 166.0(8) . . . .
C14 C15 C16 C17 165.5(9) . . . .
C40 C15 C16 C17 -17.0(16) . . . .
N4 C16 C17 C18 -0.4(10) . . . .
C15 C16 C17 C18 -177.7(10) . . . .
N4 C16 C17 N7 169.8(8) . . . .
C15 C16 C17 N7 -7.5(17) . . . .
O5 N7 C17 C18 139.0(9) . . . .
O6 N7 C17 C18 -39.4(12) . . . .
O5 N7 C17 C16 -30.2(13) . . . .
O6 N7 C17 C16 151.4(9) . . . .
C16 C17 C18 C19 3.6(11) . . . .
N7 C17 C18 C19 -167.5(8) . . . .
C16 N4 C19 C18 5.5(10) . . . .
Cu1 N4 C19 C18 162.2(6) . . . .
C16 N4 C19 C1 -170.4(7) . . . .
Cu1 N4 C19 C1 -13.7(10) . . . .
C17 C18 C19 N4 -5.6(11) . . . .
C17 C18 C19 C1 168.8(10) . . . .
N1 C1 C19 N4 14.7(11) . . . .
C2 C1 C19 N4 -163.1(11) . . . .
N1 C1 C19 C18 -159.7(10) . . . .
C2 C1 C19 C18 23(2) . . . .
C6 C5 C20 C25 -60.9(13) . . . .
C4 C5 C20 C25 125.2(10) . . . .
C6 C5 C20 C21 117.8(10) . . . .
C4 C5 C20 C21 -56.1(12) . . . .
C25 C20 C21 C22 -1.4(13) . . . .
C5 C20 C21 C22 179.9(8) . . . .
C20 C21 C22 C23 1.1(14) . . . .
C21 C22 C23 C24 -0.9(14) . . . .
C21 C22 C23 C26 -177.5(8) . . . .
C22 C23 C24 C25 1.1(14) . . . .
C26 C23 C24 C25 177.8(9) . . . .
C23 C24 C25 C20 -1.6(15) . . . .
C21 C20 C25 C24 1.7(15) . . . .
C5 C20 C25 C24 -179.6(9) . . . .
C22 C23 C26 C28 -31.4(13) . . . .
C24 C23 C26 C28 152.0(10) . . . .
C22 C23 C26 C29 -159.6(10) . . . .
C24 C23 C26 C29 23.8(13) . . . .
C22 C23 C26 C27 86.1(13) . . . .
C24 C23 C26 C27 -90.5(12) . . . .
C9 C10 C30 C35 -122.0(10) . . . .
C11 C10 C30 C35 53.7(12) . . . .
C9 C10 C30 C31 57.1(12) . . . .
C11 C10 C30 C31 -127.2(9) . . . .
C35 C30 C31 C32 2.8(13) . . . .
C10 C30 C31 C32 -176.3(8) . . . .
C30 C31 C32 C33 -0.5(15) . . . .
C31 C32 C33 C34 -1.3(16) . . . .
C31 C32 C33 C36 178.5(11) . . . .
C32 C33 C34 C35 0.7(16) . . . .
C36 C33 C34 C35 -179.0(12) . . . .
C33 C34 C35 C30 1.5(16) . . . .
C31 C30 C35 C34 -3.3(14) . . . .
C10 C30 C35 C34 175.8(8) . . . .
C32 C33 C36 C38 63.5(17) . . . .
C34 C33 C36 C38 -116.7(17) . . . .
C32 C33 C36 C39 -55(2) . . . .
C34 C33 C36 C39 124.6(15) . . . .
C32 C33 C36 C37 -172.9(12) . . . .
C34 C33 C36 C37 6.8(19) . . . .
C14 C15 C40 C45 132.5(9) . . . .
C16 C15 C40 C45 -45.0(13) . . . .
C14 C15 C40 C41 -50.5(12) . . . .
C16 C15 C40 C41 132.0(10) . . . .
C45 C40 C41 C42 -1.6(13) . . . .
C15 C40 C41 C42 -178.7(8) . . . .
C40 C41 C42 C43 2.2(13) . . . .
C41 C42 C43 C44 -3.0(14) . . . .
C41 C42 C43 C46 178.9(8) . . . .
C42 C43 C44 C45 3.3(13) . . . .
C46 C43 C44 C45 -178.5(8) . . . .
C43 C44 C45 C40 -2.9(13) . . . .
C41 C40 C45 C44 2.0(13) . . . .
C15 C40 C45 C44 179.0(8) . . . .
C42 C43 C46 C47 117.5(10) . . . .
C44 C43 C46 C47 -60.6(11) . . . .
C42 C43 C46 C48 -124.1(10) . . . .
C44 C43 C46 C48 57.8(11) . . . .
C42 C43 C46 C49 -2.4(13) . . . .
C44 C43 C46 C49 179.6(9) . . . .
