#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179956 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/51/7025197.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_7025197
loop_
_publ_author_name
'Bonner, Emily S.'
'Engle, James T.'
'Sripothongak, Saovalak'
'Ziegler, Christopher J.'
_publ_section_title
;
 Zinc complexes of the carbahemiporphyrazines.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1932
_journal_page_last               1934
_journal_paper_doi               10.1039/b925669e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C49 H38 N11 Zn'
_chemical_formula_weight         846.27
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9957(13)
_cell_length_b                   14.2623(10)
_cell_length_c                   15.6668(12)
_cell_measurement_reflns_used    9481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.28
_cell_volume                     3990.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32073
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS; Sheldrick, 2004 [Sheldrick, G. M. (2004)]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0569
_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)+(0.0731P)²+4.1520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                7190
_reflns_number_total             8653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925669e.txt
_cod_data_source_block           Zn2py
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7025197
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
C1 C 0.55727(14) 0.86652(19) 0.63432(17) 0.0221(5) Uani 1 1 d .
C2 C 0.49394(15) 0.82493(19) 0.57687(17) 0.0223(5) Uani 1 1 d .
C3 C 0.44457(15) 0.8639(2) 0.51162(18) 0.0270(6) Uani 1 1 d .
H3 H 0.4470 0.9270 0.4973 0.032 Uiso 1 1 calc R
C4 C 0.39118(16) 0.8044(2) 0.46840(19) 0.0289(6) Uani 1 1 d .
H4 H 0.3575 0.8280 0.4239 0.035 Uiso 1 1 calc R
C5 C 0.38742(16) 0.7098(2) 0.49086(19) 0.0294(6) Uani 1 1 d .
H5 H 0.3509 0.6717 0.4614 0.035 Uiso 1 1 calc R
C6 C 0.43745(15) 0.6718(2) 0.55658(18) 0.0258(6) Uani 1 1 d .
H6 H 0.4351 0.6090 0.5719 0.031 Uiso 1 1 calc R
C7 C 0.49104(15) 0.7314(2) 0.59832(17) 0.0228(5) Uani 1 1 d .
C8 C 0.55348(15) 0.71219(18) 0.66779(17) 0.0213(5) Uani 1 1 d .
C9 C 0.62090(15) 0.60551(19) 0.77005(17) 0.0234(5) Uani 1 1 d .
C10 C 0.59087(15) 0.6216(2) 0.85694(17) 0.0250(6) Uani 1 1 d .
H10A H 0.5748 0.6863 0.8599 0.030 Uiso 1 1 calc R
H10B H 0.5473 0.5821 0.8595 0.030 Uiso 1 1 calc R
C11 C 0.64781(17) 0.6009(3) 0.93485(19) 0.0358(7) Uani 1 1 d .
H11A H 0.6627 0.5363 0.9337 0.054 Uiso 1 1 calc R
H11B H 0.6257 0.6129 0.9865 0.054 Uiso 1 1 calc R
H11C H 0.6909 0.6403 0.9334 0.054 Uiso 1 1 calc R
C12 C 0.64465(15) 0.5046(2) 0.75762(16) 0.0237(5) Uani 1 1 d .
C13 C 0.60345(17) 0.4226(2) 0.75505(18) 0.0293(6) Uani 1 1 d .
H13 H 0.5532 0.4233 0.7636 0.035 Uiso 1 1 calc R
C14 C 0.63898(19) 0.3393(2) 0.7394(2) 0.0343(7) Uani 1 1 d .
H14 H 0.6125 0.2832 0.7387 0.041 Uiso 1 1 calc R
C15 C 0.71419(19) 0.3383(2) 0.7246(2) 0.0371(7) Uani 1 1 d .
H15 H 0.7367 0.2817 0.7131 0.045 Uiso 1 1 calc R
C16 C 0.75562(18) 0.4207(2) 0.7268(2) 0.0334(7) Uani 1 1 d .
H16 H 0.8055 0.4205 0.7167 0.040 Uiso 1 1 calc R
C17 C 0.71944(16) 0.5038(2) 0.74469(18) 0.0262(6) Uani 1 1 d .
C18 C 0.74559(16) 0.6020(2) 0.74974(17) 0.0251(6) Uani 1 1 d .
C19 C 0.83993(16) 0.7110(2) 0.73216(18) 0.0259(6) Uani 1 1 d .
C20 C 0.91810(16) 0.7316(2) 0.71890(19) 0.0300(6) Uani 1 1 d .
C21 C 0.97736(17) 0.6718(3) 0.7093(2) 0.0371(7) Uani 1 1 d .
H21 H 0.9725 0.6070 0.7130 0.044 Uiso 1 1 calc R
C22 C 1.04449(18) 0.7133(3) 0.6937(2) 0.0422(8) Uani 1 1 d .
H22 H 1.0852 0.6754 0.6860 0.051 Uiso 1 1 calc R
C23 C 1.05195(18) 0.8103(3) 0.6894(2) 0.0425(8) Uani 1 1 d .
H23 H 1.0976 0.8357 0.6790 0.051 Uiso 1 1 calc R
C24 C 0.99283(17) 0.8699(3) 0.7003(2) 0.0375(7) Uani 1 1 d .
H24 H 0.9977 0.9348 0.6979 0.045 Uiso 1 1 calc R
C25 C 0.92544(15) 0.8270(2) 0.71493(18) 0.0284(6) Uani 1 1 d .
C26 C 0.85172(15) 0.8685(2) 0.72563(17) 0.0255(6) Uani 1 1 d .
C27 C 0.76740(15) 0.99089(19) 0.73349(17) 0.0237(5) Uani 1 1 d .
C28 C 0.75767(16) 1.0588(2) 0.79534(18) 0.0276(6) Uani 1 1 d .
H28 H 0.7988 1.0818 0.8310 0.033 Uiso 1 1 calc R
C29 C 0.68605(16) 1.09185(19) 0.80328(19) 0.0275(6) Uani 1 1 d .
H29 H 0.6797 1.1372 0.8444 0.033 Uiso 1 1 calc R
C30 C 0.62388(16) 1.05840(19) 0.75091(18) 0.0254(6) Uani 1 1 d .
H30 H 0.5764 1.0811 0.7572 0.030 Uiso 1 1 calc R
C31 C 0.63302(15) 0.99027(19) 0.68849(17) 0.0233(5) Uani 1 1 d .
C32 C 0.70545(15) 0.95922(19) 0.67862(17) 0.0242(5) Uani 1 1 d .
H32 H 0.7123 0.9170 0.6350 0.029 Uiso 1 1 calc R
C33 C 0.73798(18) 0.8830(2) 0.9303(2) 0.0356(7) Uani 1 1 d .
H33 H 0.7862 0.8714 0.9174 0.043 Uiso 1 1 calc R
C34 C 0.7292(2) 0.9237(3) 1.0091(2) 0.0466(9) Uani 1 1 d .
H34 H 0.7706 0.9396 1.0478 0.056 Uiso 1 1 calc R
C35 C 0.6576(2) 0.9397(3) 1.0284(2) 0.0456(9) Uani 1 1 d .
H35 H 0.6500 0.9659 1.0810 0.055 Uiso 1 1 calc R
C36 C 0.59775(19) 0.9167(2) 0.9693(2) 0.0361(7) Uani 1 1 d .
H36 H 0.5491 0.9274 0.9812 0.043 Uiso 1 1 calc R
C37 C 0.61089(17) 0.8773(2) 0.89161(19) 0.0288(6) Uani 1 1 d .
H37 H 0.5702 0.8625 0.8514 0.035 Uiso 1 1 calc R
C38 C 0.8548(3) 0.6911(3) 0.9970(3) 0.0641(12) Uani 1 1 d .
H38 H 0.8132 0.7158 1.0189 0.077 Uiso 1 1 calc R
C39 C 0.8527(2) 0.6029(3) 0.9744(3) 0.0562(10) Uani 1 1 d .
H39 H 0.8114 0.5651 0.9799 0.067 Uiso 1 1 calc R
C40 C 0.9128(3) 0.5707(3) 0.9431(3) 0.0670(12) Uani 1 1 d .
H40 H 0.9121 0.5082 0.9260 0.080 Uiso 1 1 calc R
C41 C 0.9740(3) 0.6199(3) 0.9341(3) 0.0665(12) Uani 1 1 d .
H41 H 1.0145 0.5926 0.9120 0.080 Uiso 1 1 calc R
C42 C 0.9755(3) 0.7120(4) 0.9584(4) 0.0740(14) Uani 1 1 d .
H42 H 1.0174 0.7488 0.9533 0.089 Uiso 1 1 calc R
C43 C 0.2137(2) 0.8662(3) 0.5426(2) 0.0481(9) Uani 1 1 d .
H43 H 0.2307 0.9096 0.5848 0.058 Uiso 1 1 calc R
C44 C 0.2095(2) 0.7733(3) 0.5625(3) 0.0453(8) Uani 1 1 d .
H44 H 0.2225 0.7541 0.6191 0.054 Uiso 1 1 calc R
C45 C 0.1873(2) 0.7097(3) 0.5026(3) 0.0552(10) Uani 1 1 d .
H45 H 0.1856 0.6468 0.5176 0.066 Uiso 1 1 calc R
C46 C 0.1674(3) 0.7355(3) 0.4210(3) 0.0625(12) Uani 1 1 d .
H46 H 0.1528 0.6906 0.3793 0.075 Uiso 1 1 calc R
C47 C 0.1685(2) 0.8276(3) 0.3994(3) 0.0582(11) Uani 1 1 d .
H47 H 0.1528 0.8454 0.3429 0.070 Uiso 1 1 calc R
C48 C 0.0356(2) 0.4849(3) 0.5795(2) 0.0491(9) Uani 1 1 d .
H48 H 0.0591 0.4739 0.6348 0.059 Uiso 1 1 calc R
C49 C 0.0383(2) 0.5352(3) 0.4390(3) 0.0580(10) Uani 1 1 d .
H49 H 0.0639 0.5596 0.3959 0.070 Uiso 1 1 calc R
N1 N 0.59328(12) 0.79664(15) 0.68558(14) 0.0218(5) Uani 1 1 d .
N2 N 0.56240(12) 0.62936(16) 0.70032(14) 0.0232(5) Uani 1 1 d .
N3 N 0.69167(12) 0.65822(17) 0.76604(14) 0.0232(5) Uani 1 1 d .
N4 N 0.81724(13) 0.62387(18) 0.73721(15) 0.0272(5) Uani 1 1 d .
N5 N 0.80159(12) 0.79394(16) 0.73592(14) 0.0231(5) Uani 1 1 d .
N6 N 0.84017(13) 0.95704(17) 0.72694(15) 0.0275(5) Uani 1 1 d .
N7 N 0.57041(13) 0.95583(16) 0.63459(14) 0.0234(5) Uani 1 1 d .
N8 N 0.68030(13) 0.85996(16) 0.87250(14) 0.0233(5) Uani 1 1 d .
N9 N 0.9142(3) 0.7495(4) 0.9907(3) 0.0961(15) Uani 1 1 d .
N10 N 0.1923(2) 0.8949(3) 0.4588(3) 0.0671(10) Uani 1 1 d .
N11 N 0.0766(2) 0.5208(3) 0.5194(3) 0.0642(10) Uani 1 1 d .
Zn1 Zn 0.693073(16) 0.79796(2) 0.757112(19) 0.02081(11) Uani 1 1 d .
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'
Zn Zn 0.2839 1.4301 '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
N7 C1 N1 129.2(2) .
N7 C1 C2 121.4(2) .
N1 C1 C2 109.4(2) .
C7 C2 C3 121.9(3) .
C7 C2 C1 106.7(2) .
C3 C2 C1 131.4(3) .
C2 C3 C4 117.1(3) .
C3 C4 C5 121.1(3) .
C6 C5 C4 121.0(3) .
C7 C6 C5 117.4(3) .
C2 C7 C6 121.5(3) .
C2 C7 C8 108.0(2) .
C6 C7 C8 130.5(3) .
N2 C8 N1 131.9(3) .
N2 C8 C7 120.2(2) .
N1 C8 C7 107.8(2) .
N2 C9 N3 113.1(2) .
N2 C9 C12 108.2(2) .
N3 C9 C12 102.6(2) .
N2 C9 C10 109.1(2) .
N3 C9 C10 110.9(2) .
C12 C9 C10 112.9(2) .
C11 C10 C9 113.9(2) .
C13 C12 C17 121.0(3) .
C13 C12 C9 130.2(3) .
C17 C12 C9 108.7(2) .
C12 C13 C14 118.2(3) .
C13 C14 C15 121.0(3) .
C16 C15 C14 120.9(3) .
C15 C16 C17 117.4(3) .
C12 C17 C16 121.5(3) .
C12 C17 C18 107.0(2) .
C16 C17 C18 131.5(3) .
N3 C18 N4 128.7(3) .
N3 C18 C17 110.6(2) .
N4 C18 C17 120.6(2) .
N4 C19 N5 130.6(3) .
N4 C19 C20 120.3(3) .
N5 C19 C20 109.1(2) .
C25 C20 C21 121.7(3) .
C25 C20 C19 107.6(2) .
C21 C20 C19 130.6(3) .
C20 C21 C22 116.9(3) .
C23 C22 C21 121.4(3) .
C24 C23 C22 121.5(3) .
C23 C24 C25 116.3(3) .
C20 C25 C24 122.1(3) .
C20 C25 C26 107.4(2) .
C24 C25 C26 130.5(3) .
N6 C26 N5 129.2(3) .
N6 C26 C25 123.0(3) .
N5 C26 C25 107.8(2) .
C28 C27 C32 119.5(3) .
C28 C27 N6 119.0(2) .
C32 C27 N6 121.5(2) .
C29 C28 C27 119.6(3) .
C30 C29 C28 121.2(3) .
C29 C30 C31 119.7(3) .
C30 C31 C32 119.1(2) .
C30 C31 N7 120.3(2) .
C32 C31 N7 120.6(2) .
C27 C32 C31 120.8(3) .
N8 C33 C34 122.8(3) .
C35 C34 C33 118.4(3) .
C36 C35 C34 119.4(3) .
C35 C36 C37 119.0(3) .
N8 C37 C36 122.3(3) .
C39 C38 N9 124.4(5) .
C38 C39 C40 115.9(4) .
C39 C40 C41 125.6(5) .
C40 C41 C42 117.8(5) .
C41 C42 N9 119.1(5) .
C44 C43 N10 119.2(4) .
C45 C44 C43 121.3(4) .
C44 C45 C46 120.6(4) .
C45 C46 C47 119.7(4) .
C46 C47 N10 121.4(4) .
C49 C48 N11 122.0(4) 3_566
C48 C49 N11 122.1(4) 3_566
C1 N1 C8 108.0(2) .
C1 N1 Zn1 129.87(18) .
C8 N1 Zn1 121.23(17) .
C8 N2 C9 123.5(2) .
C18 N3 C9 111.0(2) .
C18 N3 Zn1 125.55(19) .
C9 N3 Zn1 121.71(17) .
C19 N4 C18 122.1(2) .
C19 N5 C26 108.1(2) .
C19 N5 Zn1 122.12(19) .
C26 N5 Zn1 129.74(18) .
C26 N6 C27 119.5(2) .
C1 N7 C31 118.4(2) .
C33 N8 C37 118.1(3) .
C33 N8 Zn1 122.9(2) .
C37 N8 Zn1 118.95(19) .
C38 N9 C42 117.2(6) .
C47 N10 C43 117.8(4) .
C48 N11 C49 115.8(4) .
N1 Zn1 N3 90.67(9) .
N1 Zn1 N5 136.72(9) .
N3 Zn1 N5 90.23(9) .
N1 Zn1 N8 107.97(9) .
N3 Zn1 N8 111.38(9) .
N5 Zn1 N8 111.84(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N7 1.295(3) .
C1 N1 1.389(3) .
C1 C2 1.486(4) .
C2 C7 1.378(4) .
C2 C3 1.386(4) .
C3 C4 1.394(4) .
C4 C5 1.398(4) .
C5 C6 1.391(4) .
C6 C7 1.387(4) .
C7 C8 1.491(4) .
C8 N2 1.289(3) .
C8 N1 1.412(3) .
C9 N2 1.461(3) .
C9 N3 1.487(3) .
C9 C12 1.520(4) .
C9 C10 1.542(4) .
C10 C11 1.523(4) .
C12 C13 1.383(4) .
C12 C17 1.385(4) .
C13 C14 1.386(4) .
C14 C15 1.401(5) .
C15 C16 1.390(4) .
C16 C17 1.397(4) .
C17 C18 1.477(4) .
C18 N3 1.308(4) .
C18 N4 1.364(4) .
C19 N4 1.314(4) .
C19 N5 1.374(3) .
C19 C20 1.476(4) .
C20 C25 1.370(4) .
C20 C21 1.388(4) .
C21 C22 1.393(5) .
C22 C23 1.392(5) .
C23 C24 1.389(5) .
C24 C25 1.402(4) .
C25 C26 1.480(4) .
C26 N6 1.281(4) .
C26 N5 1.416(3) .
C27 C28 1.396(4) .
C27 C32 1.397(4) .
C27 N6 1.411(4) .
C28 C29 1.392(4) .
C29 C30 1.388(4) .
C30 C31 1.402(4) .
C31 C32 1.403(4) .
C31 N7 1.411(3) .
C33 N8 1.332(4) .
C33 C34 1.391(4) .
C34 C35 1.377(5) .
C35 C36 1.371(5) .
C36 C37 1.387(4) .
C37 N8 1.343(4) .
C38 C39 1.306(6) .
C38 N9 1.368(7) .
C39 C40 1.324(6) .
C40 C41 1.328(6) .
C41 C42 1.367(7) .
C42 N9 1.378(7) .
C43 C44 1.365(5) .
C43 N10 1.383(5) .
C44 C45 1.331(6) .
C45 C46 1.335(6) .
C46 C47 1.357(6) .
C47 N10 1.369(6) .
C48 C49 1.357(5) 3_566
C48 N11 1.365(5) .
C49 C48 1.357(5) 3_566
C49 N11 1.374(5) .
N1 Zn1 1.997(2) .
N3 Zn1 1.998(2) .
N5 Zn1 2.021(2) .
N8 Zn1 2.051(2) .
