#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:48:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179425 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/22/4332272.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332272
loop_
_publ_author_name
'Goslinski, Tomasz'
'Zhong, Chang'
'Fuchter, Matthew J.'
'Stern, Charlotte L.'
'White, Andrew J. P.'
'Barrett, Anthony G. M.'
'Hoffman, Brian M.'
_publ_section_title
;
 Porphyrazines as Molecular Scaffolds:  Flexible Syntheses of Novel
 Multimetallic Complexes
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3686
_journal_page_last               3694
_journal_paper_doi               10.1021/ic060176n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C120 H144 Cu2 N24 O10 Zn2'
_chemical_formula_weight         2340.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2570(17)
_cell_length_b                   17.2570(17)
_cell_length_c                   39.409(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.9794
_cell_measurement_theta_min      2.7870
_cell_volume                     11736(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54248
_diffrn_reflns_av_R_equivalents  0.1721
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            113106
_diffrn_reflns_theta_full        71.55
_diffrn_reflns_theta_max         71.55
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.87571
_exptl_absorpt_correction_T_min  0.77624
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            'V. dark blue'
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.25(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.657
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         11275
_refine_ls_number_restraints     2531
_refine_ls_restrained_S_all      1.549
_refine_ls_R_factor_all          0.1859
_refine_ls_R_factor_gt           0.1671
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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          0.4492
_refine_ls_wR_factor_ref         0.4610
_reflns_number_gt                8698
_reflns_number_total             11275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060176nsup1.cif
_cod_data_source_block           Compound_18a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-42(1)c
_cod_database_code               4332272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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
Zn Zn 1.11593(11) 0.43738(11) 0.85857(4) 0.1109(6) Uani 1 1 d . . .
Cu Cu 1.10548(10) 0.57182(10) 1.00702(4) 0.0985(6) Uani 1 1 d . . .
N1 N 0.9600(7) 0.3655(7) 0.8952(3) 0.113(3) Uani 1 1 d U . .
C2 C 1.0117(4) 0.3988(5) 0.9154(2) 0.078(2) Uani 1 1 d DU . .
N2 N 1.0743(4) 0.4383(5) 0.90531(18) 0.083(2) Uani 1 1 d DU . .
C3 C 1.0067(5) 0.4000(5) 0.95296(19) 0.088(3) Uani 1 1 d DU . .
C4 C 1.0688(5) 0.4405(5) 0.96338(19) 0.082(3) Uani 1 1 d DU . .
C5 C 1.1138(4) 0.4630(5) 0.93319(19) 0.069(2) Uani 1 1 d DU . .
N6 N 1.1726(5) 0.5127(6) 0.9355(2) 0.096(3) Uani 1 1 d U . .
C7 C 1.2133(6) 0.5245(6) 0.9059(3) 0.113(4) Uani 1 1 d DU . .
N7 N 1.1973(4) 0.5103(5) 0.8722(3) 0.122(3) Uani 1 1 d DU . .
C8 C 1.2791(8) 0.5765(5) 0.9084(3) 0.125(5) Uani 1 1 d DU . .
C9 C 1.3029(7) 0.5920(8) 0.8763(3) 0.139(5) Uani 1 1 d DU . .
C10 C 1.2523(5) 0.5482(8) 0.8536(3) 0.122(5) Uani 1 1 d DU . .
N11 N 1.2610(8) 0.5418(11) 0.8209(3) 0.149(5) Uani 1 1 d U . .
C12 C 1.2065(6) 0.5031(7) 0.8021(2) 0.098(3) Uani 1 1 d DU . .
C13 C 1.2078(8) 0.5080(12) 0.7652(3) 0.189(9) Uani 1 1 d DU A .
C14 C 1.1484(9) 0.4627(10) 0.7540(2) 0.161(7) Uani 1 1 d DU . .
N12 N 1.1448(6) 0.4619(8) 0.8120(2) 0.127(4) Uani 1 1 d DU . .
C15 C 1.1034(7) 0.4410(9) 0.7842(2) 0.142(6) Uani 1 1 d DU . .
N16 N 1.0338(6) 0.3976(9) 0.7817(2) 0.118(3) Uani 1 1 d U . .
C17 C 0.9921(7) 0.3818(8) 0.8094(2) 0.112(4) Uani 1 1 d DU . .
N17 N 1.0125(7) 0.3950(8) 0.8423(3) 0.144(4) Uani 1 1 d DU . .
C18 C 0.9210(7) 0.3370(6) 0.8086(2) 0.112(4) Uani 1 1 d DU . .
C19 C 0.8985(6) 0.3278(6) 0.8422(3) 0.118(4) Uani 1 1 d DU . .
C20 C 0.9581(7) 0.3617(5) 0.8627(2) 0.103(4) Uani 1 1 d DU . .
N21 N 0.9497(8) 0.3638(8) 0.9722(2) 0.123(4) Uani 1 1 d U . .
C22 C 0.9211(6) 0.2922(5) 0.9717(3) 0.084(3) Uani 1 1 d U . .
O22 O 0.9547(6) 0.2381(5) 0.9560(2) 0.113(2) Uani 1 1 d U . .
N24 N 0.8282(4) 0.3382(3) 1.01044(15) 0.134(4) Uani 1 1 d GU . .
C23 C 0.8580(4) 0.2751(4) 0.99282(16) 0.135(5) Uani 1 1 d GU . .
C32 C 0.8253(4) 0.2021(3) 0.99701(17) 0.128(5) Uani 1 1 d GU . .
H32A H 0.8457 0.1590 0.9850 0.154 Uiso 1 1 calc R . .
C31 C 0.7628(4) 0.1922(3) 1.01882(19) 0.115(4) Uani 1 1 d GU . .
H31A H 0.7405 0.1423 1.0217 0.139 Uiso 1 1 calc R . .
C30 C 0.7330(3) 0.2552(3) 1.03645(14) 0.173(7) Uani 1 1 d GU . .
C25 C 0.7656(3) 0.3282(3) 1.03226(11) 0.120(4) Uani 1 1 d GU . .
C26 C 0.7358(4) 0.3913(3) 1.04989(17) 0.137(5) Uani 1 1 d GU . .
H26A H 0.7581 0.4412 1.0470 0.164 Uiso 1 1 calc R . .
C27 C 0.6733(4) 0.3814(4) 1.07170(19) 0.119(4) Uani 1 1 d GU . .
H27A H 0.6529 0.4245 1.0837 0.143 Uiso 1 1 calc R . .
C28 C 0.6406(4) 0.3084(5) 1.0759(2) 0.161(7) Uani 1 1 d GU . .
H28A H 0.5979 0.3016 1.0908 0.193 Uiso 1 1 calc R . .
C29 C 0.6705(4) 0.2453(4) 1.0583(2) 0.139(6) Uani 1 1 d GU . .
H29A H 0.6482 0.1954 1.0611 0.166 Uiso 1 1 calc R . .
N33 N 1.0863(5) 0.4586(5) 0.9960(2) 0.092(2) Uani 1 1 d U . .
C34 C 1.0810(11) 0.4114(9) 1.0223(3) 0.126(5) Uani 1 1 d U . .
O34 O 1.0768(6) 0.3462(6) 1.0225(2) 0.109(2) Uani 1 1 d U . .
N36 N 1.0949(4) 0.5305(3) 1.05518(9) 0.124(4) Uani 1 1 d GU . .
C35 C 1.1009(5) 0.4502(3) 1.05539(12) 0.112(4) Uani 1 1 d GU . .
C44 C 1.1079(4) 0.4107(3) 1.08599(15) 0.102(3) Uani 1 1 d GU . .
H44A H 1.1120 0.3558 1.0861 0.123 Uiso 1 1 calc R . .
C43 C 1.1090(4) 0.4516(4) 1.11638(12) 0.129(5) Uani 1 1 d GU . .
H43A H 1.1138 0.4247 1.1373 0.155 Uiso 1 1 calc R . .
C42 C 1.1030(3) 0.5319(3) 1.11617(9) 0.129(5) Uani 1 1 d GU . .
C37 C 1.0959(3) 0.5714(3) 1.08557(11) 0.117(4) Uani 1 1 d GU . .
C38 C 1.0899(5) 0.6517(3) 1.08535(17) 0.153(6) Uani 1 1 d GU . .
H38A H 1.0851 0.6787 1.0644 0.184 Uiso 1 1 calc R . .
C39 C 1.0909(6) 0.6926(3) 1.1157(2) 0.159(6) Uani 1 1 d GU . .
H39A H 1.0868 0.7475 1.1156 0.190 Uiso 1 1 calc R . .
C40 C 1.0980(6) 0.6532(5) 1.14634(17) 0.194(9) Uani 1 1 d GU . .
H40A H 1.0987 0.6811 1.1671 0.233 Uiso 1 1 calc R . .
C41 C 1.1040(5) 0.5728(5) 1.14655(11) 0.153(7) Uani 1 1 d GU . .
H41A H 1.1088 0.5459 1.1675 0.184 Uiso 1 1 calc R . .
C45 C 1.3113(10) 0.6305(12) 0.9383(5) 0.167(7) Uani 1 1 d DU . .
H45A H 1.3303 0.6801 0.9287 0.201 Uiso 1 1 calc R . .
H45B H 1.2691 0.6423 0.9545 0.201 Uiso 1 1 calc R . .
C46 C 1.3775(14) 0.5891(15) 0.9567(6) 0.226(10) Uani 1 1 d DU . .
H46A H 1.4183 0.5728 0.9405 0.271 Uiso 1 1 calc R . .
H46B H 1.3582 0.5428 0.9689 0.271 Uiso 1 1 calc R . .
C47 C 1.4095(13) 0.6504(17) 0.9821(6) 0.235(13) Uani 1 1 d DU . .
H47A H 1.4511 0.6272 0.9957 0.352 Uiso 1 1 calc R . .
H47B H 1.3677 0.6676 0.9971 0.352 Uiso 1 1 calc R . .
H47C H 1.4300 0.6948 0.9695 0.352 Uiso 1 1 calc R . .
C48 C 1.3673(10) 0.6438(13) 0.8586(7) 0.197(8) Uani 1 1 d DU . .
H48A H 1.3494 0.6603 0.8358 0.236 Uiso 1 1 calc R . .
H48B H 1.3771 0.6908 0.8723 0.236 Uiso 1 1 calc R . .
C49 C 1.4427(9) 0.5958(10) 0.8553(5) 0.152(5) Uani 1 1 d DU . .
H49A H 1.4361 0.5531 0.8387 0.182 Uiso 1 1 calc R . .
H49B H 1.4581 0.5738 0.8774 0.182 Uiso 1 1 calc R . .
C50 C 1.5035(10) 0.6552(16) 0.8425(5) 0.198(10) Uani 1 1 d DU . .
H50A H 1.5516 0.6281 0.8368 0.297 Uiso 1 1 calc R . .
H50B H 1.5137 0.6933 0.8604 0.297 Uiso 1 1 calc R . .
H50C H 1.4835 0.6817 0.8224 0.297 Uiso 1 1 calc R . .
C51 C 1.2758(10) 0.5456(13) 0.7436(5) 0.198(8) Uani 1 1 d DU . .
H51A H 1.2540 0.5719 0.7234 0.237 Uiso 0.45(3) 1 calc PR A 1
H51B H 1.3032 0.5848 0.7574 0.237 Uiso 0.45(3) 1 calc PR A 1
H51C H 1.2771 0.6000 0.7487 0.237 Uiso 0.55(3) 1 d PR A 2
H51D H 1.2670 0.5396 0.7197 0.237 Uiso 0.55(3) 1 d PR A 2
C52 C 1.3326(14) 0.4826(17) 0.7324(6) 0.125(9) Uani 0.45(3) 1 d PDU A 1
H52A H 1.3043 0.4366 0.7239 0.150 Uiso 0.45(3) 1 calc PR A 1
H52B H 1.3660 0.4665 0.7516 0.150 Uiso 0.45(3) 1 calc PR A 1
C53 C 1.382(2) 0.519(3) 0.7038(12) 0.207(18) Uani 0.45(3) 1 d PDU A 1
H53D H 1.4210 0.4823 0.6962 0.310 Uiso 0.45(3) 1 calc PR A 1
H53E H 1.4072 0.5662 0.7124 0.310 Uiso 0.45(3) 1 calc PR A 1
H53F H 1.3480 0.5331 0.6847 0.310 Uiso 0.45(3) 1 calc PR A 1
C52' C 1.3548(10) 0.517(2) 0.7575(8) 0.175(11) Uani 0.55(3) 1 d PDU A 2
H52C H 1.3600 0.5301 0.7819 0.210 Uiso 0.55(3) 1 calc PR A 2
H52D H 1.3602 0.4607 0.7546 0.210 Uiso 0.55(3) 1 calc PR A 2
C53' C 1.4165(14) 0.561(3) 0.7366(12) 0.221(17) Uani 0.55(3) 1 d PDU A 2
H53A H 1.4679 0.5399 0.7420 0.332 Uiso 0.55(3) 1 calc PR A 2
H53B H 1.4148 0.6159 0.7420 0.332 Uiso 0.55(3) 1 calc PR A 2
H53C H 1.4060 0.5533 0.7123 0.332 Uiso 0.55(3) 1 calc PR A 2
C54 C 1.1304(11) 0.4348(9) 0.7169(3) 0.155(6) Uani 1 1 d DU . .
H54A H 1.0747 0.4221 0.7147 0.185 Uiso 1 1 calc R . .
H54B H 1.1430 0.4763 0.7005 0.185 Uiso 1 1 calc R . .
C55 C 1.1808(14) 0.3612(14) 0.7095(6) 0.216(9) Uani 1 1 d DU . .
H55A H 1.1990 0.3607 0.6857 0.259 Uiso 1 1 calc R . .
H55B H 1.2262 0.3589 0.7248 0.259 Uiso 1 1 calc R . .
C56 C 1.125(2) 0.2935(12) 0.7163(8) 0.249(13) Uani 1 1 d DU . .
H56A H 1.1521 0.2443 0.7125 0.374 Uiso 1 1 calc R . .
H56B H 1.0806 0.2972 0.7010 0.374 Uiso 1 1 calc R . .
H56C H 1.1070 0.2958 0.7399 0.374 Uiso 1 1 calc R . .
C57 C 0.8830(11) 0.3091(11) 0.7747(4) 0.168(7) Uani 1 1 d DU . .
H57A H 0.8260 0.3071 0.7776 0.202 Uiso 1 1 calc R . .
H57B H 0.8945 0.3472 0.7566 0.202 Uiso 1 1 calc R . .
C58 C 0.9120(12) 0.2289(10) 0.7635(4) 0.155(6) Uani 1 1 d DU . .
H58A H 0.8938 0.1882 0.7793 0.186 Uiso 1 1 calc R . .
H58B H 0.9693 0.2277 0.7627 0.186 Uiso 1 1 calc R . .
C59 C 0.8773(18) 0.2167(16) 0.7276(5) 0.209(10) Uani 1 1 d DU . .
H59A H 0.8988 0.1693 0.7176 0.314 Uiso 1 1 calc R . .
H59B H 0.8902 0.2611 0.7132 0.314 Uiso 1 1 calc R . .
H59C H 0.8208 0.2118 0.7293 0.314 Uiso 1 1 calc R . .
C60 C 0.8311(9) 0.2770(6) 0.8558(3) 0.150(7) Uani 1 1 d DU . .
H60A H 0.8043 0.3052 0.8743 0.181 Uiso 1 1 calc R . .
H60B H 0.7932 0.2684 0.8373 0.181 Uiso 1 1 calc R . .
C61 C 0.8584(9) 0.1989(7) 0.8692(4) 0.154(6) Uani 1 1 d DU . .
H61A H 0.8956 0.2058 0.8881 0.185 Uiso 1 1 calc R . .
H61B H 0.8839 0.1687 0.8510 0.185 Uiso 1 1 calc R . .
C62 C 0.7844(11) 0.1572(11) 0.8816(5) 0.179(9) Uani 1 1 d DU . .
H62A H 0.7986 0.1075 0.8920 0.268 Uiso 1 1 calc R . .
H62B H 0.7497 0.1481 0.8624 0.268 Uiso 1 1 calc R . .
H62C H 0.7581 0.1896 0.8985 0.268 Uiso 1 1 calc R . .
O63 O 1.1648(7) 0.3245(6) 0.8637(2) 0.137(3) Uani 1 1 d DU . .
C64 C 1.2161(18) 0.2847(17) 0.8398(7) 0.204(8) Uani 1 1 d DU . .
H64A H 1.2634 0.2667 0.8517 0.245 Uiso 1 1 calc R . .
H64B H 1.2317 0.3206 0.8214 0.245 Uiso 1 1 calc R . .
C65 C 1.1725(16) 0.216(2) 0.8251(9) 0.238(12) Uani 1 1 d DU . .
H65A H 1.2045 0.1907 0.8078 0.357 Uiso 1 1 calc R . .
H65B H 1.1241 0.2340 0.8148 0.357 Uiso 1 1 calc R . .
H65C H 1.1607 0.1789 0.8433 0.357 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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N12 Zn N7 86.2(5) . .
N12 Zn N2 165.6(5) . .
N7 Zn N2 90.0(4) . .
N12 Zn N17 90.3(4) . .
N7 Zn N17 161.1(5) . .
N2 Zn N17 88.7(4) . .
N12 Zn O63 100.8(5) . .
N7 Zn O63 106.1(4) . .
N2 Zn O63 93.6(4) . .
N17 Zn O63 92.8(6) . .
N24 Cu N21 83.3(4) 2_765 2_765
N24 Cu N33 152.2(4) 2_765 .
N21 Cu N33 108.0(5) 2_765 .
N24 Cu N36 105.6(2) 2_765 .
N21 Cu N36 142.1(4) 2_765 .
N33 Cu N36 81.2(3) . .
C20 N1 C2 129.6(12) . .
N1 C2 N2 125.8(9) . .
N1 C2 C3 124.5(9) . .
N2 C2 C3 109.7(6) . .
C2 N2 C5 108.9(6) . .
C2 N2 Zn 124.5(6) . .
C5 N2 Zn 124.9(5) . .
C4 C3 N21 129.1(8) . .
C4 C3 C2 105.4(6) . .
N21 C3 C2 125.4(9) . .
C3 C4 N33 125.9(8) . .
C3 C4 C5 108.1(6) . .
N33 C4 C5 125.9(7) . .
N6 C5 N2 129.6(7) . .
N6 C5 C4 121.2(7) . .
N2 C5 C4 107.7(6) . .
C5 N6 C7 115.4(9) . .
N6 C7 N7 133.4(10) . .
N6 C7 C8 115.8(11) . .
N7 C7 C8 109.4(7) . .
C10 N7 C7 106.9(8) . .
C10 N7 Zn 131.3(8) . .
C7 N7 Zn 121.4(7) . .
C9 C8 C7 107.3(7) . .
C9 C8 C45 117.7(12) . .
C7 C8 C45 133.0(13) . .
C8 C9 C10 106.6(7) . .
C8 C9 C48 137.1(15) . .
C10 C9 C48 116.3(14) . .
N11 C10 N7 124.7(12) . .
N11 C10 C9 125.4(11) . .
N7 C10 C9 109.8(8) . .
C10 N11 C12 119.8(11) . .
N12 C12 N11 130.3(9) . .
N12 C12 C13 109.5(8) . .
N11 C12 C13 120.0(10) . .
C14 C13 C12 106.2(7) . .
C14 C13 C51 128.1(13) . .
C12 C13 C51 124.7(13) . .
C13 C14 C15 106.3(7) . .
C13 C14 C54 128.8(12) . .
C15 C14 C54 124.9(12) . .
C12 N12 C15 108.9(8) . .
C12 N12 Zn 126.4(7) . .
C15 N12 Zn 124.7(7) . .
N12 C15 N16 130.0(9) . .
N12 C15 C14 108.1(8) . .
N16 C15 C14 121.6(10) . .
C17 N16 C15 120.4(9) . .
N16 C17 N17 127.2(11) . .
N16 C17 C18 123.2(9) . .
N17 C17 C18 109.0(8) . .
C20 N17 C17 108.3(9) . .
C20 N17 Zn 124.7(8) . .
C17 N17 Zn 126.0(8) . .
C19 C18 C17 106.2(6) . .
C19 C18 C57 131.4(12) . .
C17 C18 C57 122.4(12) . .
C18 C19 C20 106.8(7) . .
C18 C19 C60 127.1(9) . .
C20 C19 C60 125.1(10) . .
N1 C20 N17 123.4(11) . .
N1 C20 C19 126.9(11) . .
N17 C20 C19 109.6(7) . .
C22 N21 C3 132.1(12) . .
C22 N21 Cu 110.4(9) . 2_765
C3 N21 Cu 117.4(9) . 2_765
O22 C22 N21 121.6(11) . .
O22 C22 C23 119.6(8) . .
N21 C22 C23 118.3(11) . .
C23 N24 C25 120.0 . .
C23 N24 Cu 112.0(3) . 2_765
C25 N24 Cu 127.0(2) . 2_765
C32 C23 N24 120.0 . .
C32 C23 C22 125.2(5) . .
N24 C23 C22 114.8(5) . .
C23 C32 C31 120.0 . .
C30 C31 C32 120.0 . .
C31 C30 C25 120.0 . .
C31 C30 C29 120.0 . .
C25 C30 C29 120.0 . .
C26 C25 C30 120.0 . .
C26 C25 N24 120.0 . .
C30 C25 N24 120.0 . .
C25 C26 C27 120.0 . .
C28 C27 C26 120.0 . .
C29 C28 C27 120.0 . .
C28 C29 C30 120.0 . .
C34 N33 C4 125.9(9) . .
C34 N33 Cu 115.9(8) . .
C4 N33 Cu 117.4(7) . .
O34 C34 N33 128.5(13) . .
O34 C34 C35 117.1(10) . .
N33 C34 C35 112.9(11) . .
C35 N36 C37 120.0 . .
C35 N36 Cu 110.4(3) . .
C37 N36 Cu 128.6(2) . .
C44 C35 N36 120.0 . .
C44 C35 C34 123.6(6) . .
N36 C35 C34 114.9(7) . .
C35 C44 C43 120.0 . .
C42 C43 C44 120.0 . .
C37 C42 C43 120.0 . .
C37 C42 C41 120.0 . .
C43 C42 C41 120.0 . .
C38 C37 C42 120.0 . .
C38 C37 N36 120.0 . .
C42 C37 N36 120.0 . .
C37 C38 C39 120.0 . .
C40 C39 C38 120.0 . .
C39 C40 C41 120.0 . .
C40 C41 C42 120.0 . .
C46 C45 C8 109.6(12) . .
C45 C46 C47 104.6(14) . .
C49 C48 C9 108.9(13) . .
C48 C49 C50 104.0(12) . .
C52 C51 C52' 46.6(18) . .
C52 C51 C13 109.6(13) . .
C52' C51 C13 109.4(13) . .
C51 C52 C53 105.6(15) . .
C53' C52' C51 105.5(15) . .
C55 C54 C14 108.2(12) . .
C56 C55 C54 103.7(13) . .
C58 C57 C18 112.7(11) . .
C57 C58 C59 105.0(12) . .
C61 C60 C19 112.8(11) . .
C60 C61 C62 105.4(12) . .
C64 O63 Zn 127.3(14) . .
O63 C64 C65 108(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N12 1.947(8) .
Zn N7 1.959(10) .
Zn N2 1.977(7) .
Zn N17 2.033(11) .
Zn O63 2.132(8) .
Cu N24 1.934(5) 2_765
Cu N21 2.005(14) 2_765
Cu N33 2.029(8) .
Cu N36 2.036(4) .
N1 C20 1.284(14) .
N1 C2 1.326(14) .
C2 N2 1.338(10) .
C2 C3 1.482(10) .
N2 C5 1.362(10) .
C3 C4 1.343(12) .
C3 N21 1.391(15) .
C4 N33 1.358(12) .
C4 C5 1.473(10) .
C5 N6 1.331(13) .
N6 C7 1.375(14) .
C7 N7 1.381(11) .
C7 C8 1.449(12) .
N7 C10 1.364(11) .
C8 C9 1.358(14) .
C8 C45 1.602(15) .
C9 C10 1.459(12) .
C9 C48 1.588(16) .
C10 N11 1.304(16) .
N11 C12 1.369(19) .
C12 N12 1.339(11) .
C12 C13 1.459(12) .
C13 C14 1.363(16) .
C13 C51 1.587(15) .
C14 C15 1.470(12) .
C14 C54 1.569(14) .
N12 C15 1.357(11) .
C15 N16 1.419(17) .
N16 C17 1.336(15) .
C17 N17 1.363(11) .
C17 C18 1.451(12) .
N17 C20 1.362(11) .
C18 C19 1.389(13) .
C18 C57 1.565(13) .
C19 C20 1.433(12) .
C19 C60 1.551(15) .
N21 C22 1.332(16) .
N21 Cu 2.005(14) 2_765
C22 O22 1.262(14) .
C22 C23 1.401(12) .
N24 C23 1.3900 .
N24 C25 1.3900 .
N24 Cu 1.934(5) 2_765
C23 C32 1.3900 .
C32 C31 1.3900 .
C31 C30 1.3900 .
C30 C25 1.3900 .
C30 C29 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C28 C29 1.3900 .
N33 C34 1.322(15) .
C34 O34 1.126(15) .
C34 C35 1.504(14) .
N36 C35 1.3900 .
N36 C37 1.3900 .
C35 C44 1.3900 .
C44 C43 1.3900 .
C43 C42 1.3900 .
C42 C37 1.3900 .
C42 C41 1.3900 .
C37 C38 1.3900 .
C38 C39 1.3900 .
C39 C40 1.3900 .
C40 C41 1.3900 .
C45 C46 1.533(15) .
C46 C47 1.557(15) .
C48 C49 1.548(15) .
C49 C50 1.550(15) .
C51 C52 1.530(16) .
C51 C52' 1.549(16) .
C52 C53 1.548(16) .
C52' C53' 1.538(16) .
C54 C55 1.566(15) .
C55 C56 1.536(16) .
C57 C58 1.537(14) .
C58 C59 1.550(14) .
C60 C61 1.523(13) .
C61 C62 1.545(14) .
O63 C64 1.46(2) .
C64 C65 1.52(3) .
