#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:28:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180507 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/76/7217697.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_7217697
loop_
_publ_author_name
'Fang, Xin'
'Yuan, Xiong'
'Song, Yan-Bo'
'Wang, Jun-Dong'
'Lin, Mei-Jin'
_publ_section_title
;
 Cooperative lone pair--π and coordination interactions in naphthalene
 diimide coordination networks
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              9090
_journal_paper_doi               10.1039/C4CE01233J
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C36 H41 Cu N9 O14'
_chemical_formula_weight         887.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.05(3)
_cell_angle_beta                 102.88(3)
_cell_angle_gamma                117.34(3)
_cell_formula_units_Z            2
_cell_length_a                   12.355(3)
_cell_length_b                   12.541(3)
_cell_length_c                   14.681(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1950.6(10)
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_collection       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16364
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8609
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0704
_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)+(0.0751P)²+3.6591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1755
_reflns_number_gt                7898
_reflns_number_total             8609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01233j2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' 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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217694--7217700.cif.
;
_cod_original_cell_volume        1950.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217697
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.66818(3) 0.32124(3) 0.24625(3) 0.02711(13) Uani 1 1 d .
O1 O 1.2434(2) 0.62873(19) 0.42637(17) 0.0309(5) Uani 1 1 d .
O2 O 1.1260(2) 0.9212(2) 0.3756(2) 0.0398(6) Uani 1 1 d .
O3 O 0.5776(2) 0.3795(2) 0.3238(2) 0.0378(6) Uani 1 1 d D
H3A H 0.609(4) 0.4548(17) 0.333(3) 0.057 Uiso 1 1 d D
H3B H 0.4991(19) 0.355(4) 0.309(3) 0.057 Uiso 1 1 d D
O4 O 0.7239(2) 0.2446(2) 0.36625(18) 0.0335(5) Uani 1 1 d .
O5 O 0.8157(2) 0.2105(3) 0.26833(18) 0.0416(6) Uani 1 1 d .
O6 O 0.8183(3) 0.1362(3) 0.4009(2) 0.0433(6) Uani 1 1 d .
O7 O 0.6994(3) 0.3239(3) 0.1085(3) 0.0548(8) Uani 1 1 d .
O8 O 0.5728(4) 0.3946(4) 0.0977(4) 0.0945(16) Uani 1 1 d .
O9 O 0.6041(4) 0.3324(4) -0.0279(2) 0.0790(12) Uani 1 1 d .
O10 O 0.1925(2) -0.1388(2) -0.04825(18) 0.0375(6) Uani 1 1 d .
O11 O 0.2953(2) -0.2647(2) 0.23007(18) 0.0404(6) Uani 1 1 d .
O12 O 0.3280(3) 0.2932(3) 0.2897(3) 0.0521(8) Uani 1 1 d .
O13 O 0.6785(3) 0.6202(2) 0.3576(2) 0.0446(7) Uani 1 1 d .
O14 O 0.9692(4) 0.7627(5) 0.0808(3) 0.0824(13) Uani 1 1 d .
N1 N 1.1859(2) 0.7761(2) 0.40166(19) 0.0258(5) Uani 1 1 d .
N2 N 0.8230(2) 0.4818(2) 0.29449(19) 0.0259(5) Uani 1 1 d .
N4 N 0.7868(3) 0.1953(2) 0.3450(2) 0.0301(6) Uani 1 1 d .
N5 N 0.5270(2) 0.1517(2) 0.19672(19) 0.0277(6) Uani 1 1 d .
N6 N 0.2406(2) -0.2044(2) 0.09065(19) 0.0274(6) Uani 1 1 d .
N7 N 0.1662(3) 0.2734(4) 0.3447(3) 0.0508(9) Uani 1 1 d .
N8 N 0.6956(4) 0.7965(3) 0.3182(4) 0.0709(14) Uani 1 1 d .
N9 N 0.8270(7) 0.8244(7) 0.0494(7) 0.146(3) Uani 1 1 d .
N10 N 0.6216(3) 0.3505(3) 0.0583(2) 0.0400(7) Uani 1 1 d .
C1 C 1.5003(3) 0.7999(3) 0.5040(3) 0.0308(7) Uani 1 1 d .
H1 H 1.4794 0.7167 0.4991 0.037 Uiso 1 1 calc R
C2 C 1.4080(3) 0.8321(3) 0.4722(2) 0.0255(6) Uani 1 1 d .
C3 C 1.2753(3) 0.7364(3) 0.4329(2) 0.0262(6) Uani 1 1 d .
C4 C 1.4364(3) 0.9552(3) 0.4797(2) 0.0237(6) Uani 1 1 d .
C5 C 1.3435(3) 0.9901(3) 0.4485(2) 0.0270(6) Uani 1 1 d .
C6 C 1.3741(3) 1.1108(3) 0.4563(3) 0.0331(7) Uani 1 1 d .
H6 H 1.3104 1.1337 0.4349 0.040 Uiso 1 1 calc R
C7 C 1.2101(3) 0.8971(3) 0.4059(2) 0.0294(7) Uani 1 1 d .
C8 C 0.9977(3) 0.6608(3) 0.2707(2) 0.0306(7) Uani 1 1 d .
H8 H 1.0354 0.7147 0.2290 0.037 Uiso 1 1 calc R
C9 C 1.0573(3) 0.6820(3) 0.3651(2) 0.0264(6) Uani 1 1 d .
C10 C 0.9941(3) 0.6093(3) 0.4252(2) 0.0319(7) Uani 1 1 d .
H10 H 1.0307 0.6266 0.4914 0.038 Uiso 1 1 calc R
C11 C 0.8767(3) 0.5109(3) 0.3874(2) 0.0314(7) Uani 1 1 d .
H11 H 0.8324 0.4620 0.4290 0.038 Uiso 1 1 calc R
C12 C 0.8812(3) 0.5588(3) 0.2379(2) 0.0334(7) Uani 1 1 d .
H12 H 0.8407 0.5426 0.1723 0.040 Uiso 1 1 calc R
C13 C 0.4166(4) 0.1078(3) 0.2191(3) 0.0416(9) Uani 1 1 d .
H13 H 0.4040 0.1589 0.2594 0.050 Uiso 1 1 calc R
C14 C 0.3200(3) -0.0091(3) 0.1860(3) 0.0412(9) Uani 1 1 d .
H14 H 0.2422 -0.0376 0.2027 0.049 Uiso 1 1 calc R
C15 C 0.3391(3) -0.0828(3) 0.1285(2) 0.0278(7) Uani 1 1 d .
C16 C 0.4535(3) -0.0397(3) 0.1070(2) 0.0288(7) Uani 1 1 d .
H16 H 0.4692 -0.0901 0.0686 0.035 Uiso 1 1 calc R
C17 C 0.5449(3) 0.0778(3) 0.1423(2) 0.0298(7) Uani 1 1 d .
H17 H 0.6238 0.1075 0.1274 0.036 Uiso 1 1 calc R
C18 C 0.1703(3) -0.2232(3) -0.0030(2) 0.0295(7) Uani 1 1 d .
C19 C 0.0700(3) -0.3492(3) -0.0407(2) 0.0286(7) Uani 1 1 d .
C20 C 0.0494(3) -0.4403(3) 0.0177(2) 0.0248(6) Uani 1 1 d .
C21 C -0.0024(3) -0.3752(3) -0.1324(2) 0.0342(8) Uani 1 1 d .
H21 H 0.0139 -0.3130 -0.1715 0.041 Uiso 1 1 calc R
C22 C 0.1002(3) -0.5067(3) 0.1684(2) 0.0345(8) Uani 1 1 d .
H22 H 0.1497 -0.4891 0.2318 0.041 Uiso 1 1 calc R
C23 C 0.1242(3) -0.4165(3) 0.1116(2) 0.0283(7) Uani 1 1 d .
C24 C 0.2269(3) -0.2920(3) 0.1509(2) 0.0293(7) Uani 1 1 d .
C25 C 0.3671(5) 0.4470(5) 0.4100(4) 0.0666(14) Uani 1 1 d .
H25A H 0.4546 0.4796 0.4064 0.100 Uiso 1 1 calc R
H25B H 0.3624 0.4308 0.4744 0.100 Uiso 1 1 calc R
H25C H 0.3376 0.5062 0.3930 0.100 Uiso 1 1 calc R
C26 C 0.2858(4) 0.3321(4) 0.3432(3) 0.0460(9) Uani 1 1 d .
C27 C 0.0826(4) 0.1603(4) 0.2813(4) 0.0635(14) Uani 1 1 d .
H27A H 0.1102 0.1637 0.2233 0.095 Uiso 1 1 calc R
H27B H -0.0038 0.1486 0.2657 0.095 Uiso 1 1 calc R
H27C H 0.0852 0.0926 0.3122 0.095 Uiso 1 1 calc R
C28 C 0.1123(5) 0.3146(5) 0.4070(4) 0.0628(13) Uani 1 1 d .
H28A H 0.1750 0.3536 0.4677 0.094 Uiso 1 1 calc R
H28B H 0.0376 0.2451 0.4172 0.094 Uiso 1 1 calc R
H28C H 0.0881 0.3730 0.3782 0.094 Uiso 1 1 calc R
C29 C 0.5082(6) 0.6115(5) 0.2341(4) 0.087(2) Uani 1 1 d .
H29A H 0.4740 0.5237 0.2332 0.130 Uiso 1 1 calc R
H29B H 0.5192 0.6325 0.1716 0.130 Uiso 1 1 calc R
H29C H 0.4496 0.6363 0.2504 0.130 Uiso 1 1 calc R
C30 C 0.6346(4) 0.6764(4) 0.3068(3) 0.0502(10) Uani 1 1 d .
C31 C 0.8179(5) 0.8616(4) 0.3895(5) 0.0717(16) Uani 1 1 d .
H31A H 0.8112 0.8267 0.4485 0.108 Uiso 1 1 calc R
H31B H 0.8407 0.9475 0.4008 0.108 Uiso 1 1 calc R
H31C H 0.8831 0.8540 0.3666 0.108 Uiso 1 1 calc R
C32 C 0.6433(8) 0.8710(6) 0.2676(7) 0.137(4) Uani 1 1 d .
H32A H 0.5715 0.8196 0.2144 0.205 Uiso 1 1 calc R
H32B H 0.7087 0.9357 0.2442 0.205 Uiso 1 1 calc R
H32C H 0.6151 0.9069 0.3110 0.205 Uiso 1 1 calc R
C33 C 0.7572(7) 0.6376(6) -0.0302(6) 0.091(2) Uani 1 1 d .
H33A H 0.6825 0.6007 -0.0055 0.136 Uiso 1 1 calc R
H33B H 0.7884 0.5794 -0.0359 0.136 Uiso 1 1 calc R
H33C H 0.7347 0.6604 -0.0923 0.136 Uiso 1 1 calc R
C34 C 0.8567(8) 0.7470(7) 0.0350(5) 0.089(2) Uani 1 1 d .
C35 C 0.9377(14) 0.9407(13) 0.1089(15) 0.345(13) Uani 1 1 d U
H35A H 0.9683 0.9227 0.1711 0.517 Uiso 1 1 calc R
H35B H 0.9097 1.0011 0.1163 0.517 Uiso 1 1 calc R
H35C H 1.0061 0.9728 0.0772 0.517 Uiso 1 1 calc R
C36 C 0.7107(10) 0.8253(9) 0.0033(12) 0.261(11) Uani 1 1 d .
H36A H 0.7091 0.8373 -0.0627 0.392 Uiso 1 1 calc R
H36B H 0.7059 0.8914 0.0357 0.392 Uiso 1 1 calc R
H36C H 0.6385 0.7478 0.0057 0.392 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 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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 N5 173.02(11) . .
N2 Cu1 O3 87.67(11) . .
N5 Cu1 O3 98.48(11) . .
N2 Cu1 O7 91.84(12) . .
N5 Cu1 O7 85.64(12) . .
O3 Cu1 O7 139.43(11) . .
N2 Cu1 O4 91.00(11) . .
N5 Cu1 O4 85.83(11) . .
O3 Cu1 O4 89.12(11) . .
O7 Cu1 O4 131.44(11) . .
N2 Cu1 O8 95.22(13) . .
N5 Cu1 O8 88.28(13) . .
O3 Cu1 O8 88.52(12) . .
O7 Cu1 O8 51.11(12) . .
O4 Cu1 O8 173.25(11) . .
N2 Cu1 O5 89.65(10) . .
N5 Cu1 O5 83.52(10) . .
O3 Cu1 O5 140.02(10) . .
O7 Cu1 O5 80.51(10) . .
O4 Cu1 O5 51.04(9) . .
O8 Cu1 O5 131.43(10) . .
Cu1 O3 H3A 113(3) . .
Cu1 O3 H3B 124(3) . .
H3A O3 H3B 103(4) . .
N4 O4 Cu1 108.6(2) . .
N4 O5 Cu1 81.67(19) . .
N10 O7 Cu1 105.8(3) . .
N10 O8 Cu1 83.1(3) . .
C3 N1 C7 126.0(2) . .
C3 N1 C9 115.8(3) . .
C7 N1 C9 118.2(3) . .
C11 N2 C12 117.7(3) . .
C11 N2 Cu1 118.8(2) . .
C12 N2 Cu1 123.3(2) . .
O6 N4 O5 122.4(3) . .
O6 N4 O4 119.3(3) . .
O5 N4 O4 118.3(3) . .
C17 N5 C13 118.1(3) . .
C17 N5 Cu1 119.3(2) . .
C13 N5 Cu1 122.5(2) . .
C24 N6 C18 126.7(3) . .
C24 N6 C15 116.3(3) . .
C18 N6 C15 117.0(3) . .
C26 N7 C28 123.7(4) . .
C26 N7 C27 118.7(4) . .
C28 N7 C27 117.6(4) . .
C30 N8 C31 119.2(4) . .
C30 N8 C32 123.5(5) . .
C31 N8 C32 117.2(4) . .
C34 N9 C36 127.1(9) . .
C34 N9 C35 112.7(8) . .
C36 N9 C35 119.1(8) . .
O8 N10 O9 125.4(5) . .
O8 N10 O7 117.7(4) . .
O9 N10 O7 116.8(4) . .
C2 C1 C6 120.5(3) . 2_876
C2 C1 H1 119.8 . .
C6 C1 H1 119.8 2_876 .
C1 C2 C4 120.8(3) . .
C1 C2 C3 119.7(3) . .
C4 C2 C3 119.5(3) . .
O1 C3 N1 120.4(3) . .
O1 C3 C2 123.1(3) . .
N1 C3 C2 116.5(3) . .
C5 C4 C2 121.8(3) . .
C5 C4 C4 119.9(4) . 2_876
C2 C4 C4 118.3(4) . 2_876
C6 C5 C4 120.5(3) . .
C6 C5 C7 119.1(3) . .
C4 C5 C7 120.4(3) . .
C5 C6 C1 120.0(3) . 2_876
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 2_876 .
O2 C7 N1 120.5(3) . .
O2 C7 C5 123.7(3) . .
N1 C7 C5 115.8(3) . .
C9 C8 C12 118.3(3) . .
C9 C8 H8 120.8 . .
C12 C8 H8 120.8 . .
C8 C9 C10 119.2(3) . .
C8 C9 N1 121.1(3) . .
C10 C9 N1 119.6(3) . .
C9 C10 C11 118.8(3) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
N2 C11 C10 122.5(3) . .
N2 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
N2 C12 C8 122.9(3) . .
N2 C12 H12 118.5 . .
C8 C12 H12 118.5 . .
N5 C13 C14 122.6(3) . .
N5 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
C15 C14 C13 118.5(3) . .
C15 C14 H14 120.8 . .
C13 C14 H14 120.8 . .
C14 C15 C16 119.4(3) . .
C14 C15 N6 120.6(3) . .
C16 C15 N6 120.0(3) . .
C15 C16 C17 118.7(3) . .
C15 C16 H16 120.6 . .
C17 C16 H16 120.6 . .
N5 C17 C16 122.6(3) . .
N5 C17 H17 118.7 . .
C16 C17 H17 118.7 . .
O10 C18 N6 120.2(3) . .
O10 C18 C19 123.7(3) . .
N6 C18 C19 116.1(3) . .
C21 C19 C20 120.8(3) . .
C21 C19 C18 119.6(3) . .
C20 C19 C18 119.6(3) . .
C19 C20 C23 121.9(3) . .
C19 C20 C20 119.3(4) . 2_545
C23 C20 C20 118.8(4) . 2_545
C19 C21 C22 120.4(3) . 2_545
C19 C21 H21 119.8 . .
C22 C21 H21 119.8 2_545 .
C23 C22 C21 119.8(3) . 2_545
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 2_545 .
C22 C23 C20 120.9(3) . .
C22 C23 C24 119.2(3) . .
C20 C23 C24 119.9(3) . .
O11 C24 N6 120.4(3) . .
O11 C24 C23 123.8(3) . .
N6 C24 C23 115.7(3) . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O12 C26 N7 121.6(4) . .
O12 C26 C25 122.1(4) . .
N7 C26 C25 116.3(4) . .
N7 C27 H27A 109.5 . .
N7 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N7 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N7 C28 H28A 109.5 . .
N7 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N7 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C30 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O13 C30 N8 120.0(4) . .
O13 C30 C29 121.7(4) . .
N8 C30 C29 118.2(4) . .
N8 C31 H31A 109.5 . .
N8 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N8 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N8 C32 H32A 109.5 . .
N8 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N8 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N9 C34 O14 119.3(8) . .
N9 C34 C33 115.1(8) . .
O14 C34 C33 125.5(6) . .
N9 C35 H35A 109.5 . .
N9 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N9 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N9 C36 H36A 109.5 . .
N9 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N9 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 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 2.005(3) .
Cu1 N5 2.016(3) .
Cu1 O3 2.092(3) .
Cu1 O7 2.139(4) .
Cu1 O4 2.152(3) .
Cu1 O8 2.629(6) .
Cu1 O5 2.727(3) .
O1 C3 1.216(4) .
O2 C7 1.207(4) .
O3 H3A 0.835(19) .
O3 H3B 0.844(19) .
O4 N4 1.275(4) .
O5 N4 1.247(4) .
O6 N4 1.233(4) .
O7 N10 1.251(4) .
O8 N10 1.207(5) .
O9 N10 1.234(5) .
O10 C18 1.215(4) .
O11 C24 1.210(4) .
O12 C26 1.236(5) .
O13 C30 1.240(5) .
O14 C34 1.323(9) .
N1 C3 1.402(4) .
N1 C7 1.403(4) .
N1 C9 1.442(4) .
N2 C11 1.339(4) .
N2 C12 1.341(4) .
N5 C17 1.336(4) .
N5 C13 1.337(4) .
N6 C24 1.397(4) .
N6 C18 1.403(4) .
N6 C15 1.442(4) .
N7 C26 1.320(5) .
N7 C28 1.455(6) .
N7 C27 1.457(6) .
N8 C30 1.325(5) .
N8 C31 1.475(6) .
N8 C32 1.487(7) .
N9 C34 1.215(9) .
N9 C36 1.450(9) .
N9 C35 1.533(13) .
C1 C2 1.370(5) .
C1 C6 1.407(4) 2_876
C1 H1 0.9500 .
C2 C4 1.413(4) .
C2 C3 1.485(4) .
C4 C5 1.397(4) .
C4 C4 1.423(5) 2_876
C5 C6 1.377(5) .
C5 C7 1.489(4) .
C6 C1 1.407(4) 2_876
C6 H6 0.9500 .
C8 C9 1.372(5) .
C8 C12 1.385(4) .
C8 H8 0.9500 .
C9 C10 1.379(5) .
C10 C11 1.381(4) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.386(5) .
C13 H13 0.9500 .
C14 C15 1.372(5) .
C14 H14 0.9500 .
C15 C16 1.375(4) .
C16 C17 1.378(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.484(4) .
C19 C21 1.377(5) .
C19 C20 1.405(4) .
C20 C23 1.416(4) .
C20 C20 1.418(6) 2_545
C21 C22 1.405(5) 2_545
C21 H21 0.9500 .
C22 C23 1.379(5) .
C22 C21 1.405(5) 2_545
C22 H22 0.9500 .
C23 C24 1.484(4) .
C25 C26 1.493(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
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 C30 1.516(6) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.479(10) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 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_4
N2 Cu1 O4 N4 -92.6(2) . .
N5 Cu1 O4 N4 81.1(2) . .
O3 Cu1 O4 N4 179.7(2) . .
O7 Cu1 O4 N4 0.7(2) . .
O8 Cu1 O4 N4 110.2(9) . .
O5 Cu1 O4 N4 -3.90(17) . .
N2 Cu1 O5 N4 95.40(19) . .
N5 Cu1 O5 N4 -86.04(19) . .
O3 Cu1 O5 N4 9.4(2) . .
O7 Cu1 O5 N4 -172.7(2) . .
O4 Cu1 O5 N4 3.82(17) . .
O8 Cu1 O5 N4 -167.95(19) . .
N2 Cu1 O7 N10 -104.0(2) . .
N5 Cu1 O7 N10 82.6(2) . .
O3 Cu1 O7 N10 -15.4(3) . .
O4 Cu1 O7 N10 163.1(2) . .
O8 Cu1 O7 N10 -8.7(2) . .
O5 Cu1 O7 N10 166.7(2) . .
N2 Cu1 O8 N10 96.9(3) . .
N5 Cu1 O8 N10 -77.0(3) . .
O3 Cu1 O8 N10 -175.5(3) . .
O7 Cu1 O8 N10 8.8(2) . .
O4 Cu1 O8 N10 -106.0(9) . .
O5 Cu1 O8 N10 2.8(3) . .
N5 Cu1 N2 C11 -89.4(9) . .
O3 Cu1 N2 C11 62.5(3) . .
O7 Cu1 N2 C11 -158.1(3) . .
O4 Cu1 N2 C11 -26.6(3) . .
O8 Cu1 N2 C11 150.8(3) . .
O5 Cu1 N2 C11 -77.6(3) . .
N5 Cu1 N2 C12 85.7(10) . .
O3 Cu1 N2 C12 -122.4(3) . .
O7 Cu1 N2 C12 17.0(3) . .
O4 Cu1 N2 C12 148.6(3) . .
O8 Cu1 N2 C12 -34.1(3) . .
O5 Cu1 N2 C12 97.5(3) . .
Cu1 O5 N4 O6 175.3(3) . .
Cu1 O5 N4 O4 -5.7(2) . .
Cu1 O4 N4 O6 -173.4(2) . .
Cu1 O4 N4 O5 7.6(3) . .
N2 Cu1 N5 C17 -27.5(10) . .
O3 Cu1 N5 C17 -179.1(3) . .
O7 Cu1 N5 C17 41.6(3) . .
O4 Cu1 N5 C17 -90.6(3) . .
O8 Cu1 N5 C17 92.7(3) . .
O5 Cu1 N5 C17 -39.3(3) . .
N2 Cu1 N5 C13 149.9(8) . .
O3 Cu1 N5 C13 -1.7(3) . .
O7 Cu1 N5 C13 -141.1(3) . .
O4 Cu1 N5 C13 86.8(3) . .
O8 Cu1 N5 C13 -90.0(3) . .
O5 Cu1 N5 C13 138.0(3) . .
Cu1 O8 N10 O9 169.0(4) . .
Cu1 O8 N10 O7 -13.3(3) . .
Cu1 O7 N10 O8 16.9(4) . .
Cu1 O7 N10 O9 -165.2(3) . .
C6 C1 C2 C4 -0.8(5) 2_876 .
C6 C1 C2 C3 -178.3(3) 2_876 .
C7 N1 C3 O1 179.4(3) . .
C9 N1 C3 O1 1.6(5) . .
C7 N1 C3 C2 -1.3(5) . .
C9 N1 C3 C2 -179.1(3) . .
C1 C2 C3 O1 -0.7(5) . .
C4 C2 C3 O1 -178.2(3) . .
C1 C2 C3 N1 -179.9(3) . .
C4 C2 C3 N1 2.5(4) . .
C1 C2 C4 C5 -179.5(3) . .
C3 C2 C4 C5 -2.0(5) . .
C1 C2 C4 C4 0.6(6) . 2_876
C3 C2 C4 C4 178.1(3) . 2_876
C2 C4 C5 C6 -179.7(3) . .
C4 C4 C5 C6 0.2(6) 2_876 .
C2 C4 C5 C7 0.1(5) . .
C4 C4 C5 C7 -180.0(4) 2_876 .
C4 C5 C6 C1 0.0(5) . 2_876
C7 C5 C6 C1 -179.8(3) . 2_876
C3 N1 C7 O2 178.8(3) . .
C9 N1 C7 O2 -3.4(5) . .
C3 N1 C7 C5 -0.5(5) . .
C9 N1 C7 C5 177.2(3) . .
C6 C5 C7 O2 1.6(6) . .
C4 C5 C7 O2 -178.2(3) . .
C6 C5 C7 N1 -179.0(3) . .
C4 C5 C7 N1 1.1(5) . .
C12 C8 C9 C10 -6.9(5) . .
C12 C8 C9 N1 171.0(3) . .
C3 N1 C9 C8 -110.1(4) . .
C7 N1 C9 C8 71.9(4) . .
C3 N1 C9 C10 67.7(4) . .
C7 N1 C9 C10 -110.2(4) . .
C8 C9 C10 C11 5.5(5) . .
N1 C9 C10 C11 -172.5(3) . .
C12 N2 C11 C10 -6.6(5) . .
Cu1 N2 C11 C10 168.9(3) . .
C9 C10 C11 N2 1.5(6) . .
C11 N2 C12 C8 5.0(5) . .
Cu1 N2 C12 C8 -170.3(3) . .
C9 C8 C12 N2 1.7(6) . .
C17 N5 C13 C14 -1.9(6) . .
Cu1 N5 C13 C14 -179.3(3) . .
N5 C13 C14 C15 0.5(7) . .
C13 C14 C15 C16 1.3(6) . .
C13 C14 C15 N6 -178.8(4) . .
C24 N6 C15 C14 -80.8(4) . .
C18 N6 C15 C14 100.4(4) . .
C24 N6 C15 C16 99.2(4) . .
C18 N6 C15 C16 -79.6(4) . .
C14 C15 C16 C17 -1.6(5) . .
N6 C15 C16 C17 178.5(3) . .
C13 N5 C17 C16 1.6(5) . .
Cu1 N5 C17 C16 179.1(3) . .
C15 C16 C17 N5 0.1(5) . .
C24 N6 C18 O10 -179.5(3) . .
C15 N6 C18 O10 -0.8(5) . .
C24 N6 C18 C19 0.9(5) . .
C15 N6 C18 C19 179.6(3) . .
O10 C18 C19 C21 1.0(6) . .
N6 C18 C19 C21 -179.4(3) . .
O10 C18 C19 C20 -178.4(3) . .
N6 C18 C19 C20 1.1(5) . .
C21 C19 C20 C23 178.6(3) . .
C18 C19 C20 C23 -1.9(5) . .
C21 C19 C20 C20 -1.5(6) . 2_545
C18 C19 C20 C20 177.9(4) . 2_545
C20 C19 C21 C22 1.3(6) . 2_545
C18 C19 C21 C22 -178.1(3) . 2_545
C21 C22 C23 C20 1.7(6) 2_545 .
C21 C22 C23 C24 179.3(3) 2_545 .
C19 C20 C23 C22 178.4(3) . .
C20 C20 C23 C22 -1.5(6) 2_545 .
C19 C20 C23 C24 0.8(5) . .
C20 C20 C23 C24 -179.1(4) 2_545 .
C18 N6 C24 O11 178.6(3) . .
C15 N6 C24 O11 -0.1(5) . .
C18 N6 C24 C23 -2.0(5) . .
C15 N6 C24 C23 179.3(3) . .
C22 C23 C24 O11 2.8(6) . .
C20 C23 C24 O11 -179.5(4) . .
C22 C23 C24 N6 -176.5(3) . .
C20 C23 C24 N6 1.1(5) . .
C28 N7 C26 O12 179.3(4) . .
C27 N7 C26 O12 -0.1(7) . .
C28 N7 C26 C25 -0.3(7) . .
C27 N7 C26 C25 -179.7(5) . .
C31 N8 C30 O13 2.1(8) . .
C32 N8 C30 O13 -173.1(7) . .
C31 N8 C30 C29 179.1(6) . .
C32 N8 C30 C29 3.8(10) . .
C36 N9 C34 O14 177.3(12) . .
C35 N9 C34 O14 9.5(15) . .
C36 N9 C34 C33 -6.1(17) . .
C35 N9 C34 C33 -173.9(12) . .
