#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:32:50 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/13/7231397.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_7231397
loop_
_publ_author_name
'Sensharma, Debobroto'
'Wix, Paul'
'Kathalikkattil, Amal Cherian'
'Schmitt, Wolfgang'
_publ_section_title
;
 Passing it up the ranks: hierarchical ion-size dependent supramolecular
 response in 1D coordination polymers
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5127
_journal_paper_doi               10.1039/C8CE01211C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C45 H28 N6 O6 Zn, C3 H7 N O'
_chemical_formula_sum            'C48 H35 N7 O7 Zn'
_chemical_formula_weight         887.20
_chemical_name_systematic
'catena-[(2,4,6-tri(pyridin-2-yl)-1,3,5-triazine)-(μ₅-hydrogen benzene-1,3,5-tris(4-benzoato))]-zinc(II)-N,N'-dimethylformamide solvate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-28 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.591(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.908(2)
_cell_length_b                   17.5051(13)
_cell_length_c                   15.7559(13)
_cell_measurement_reflns_used    4951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.191
_cell_measurement_theta_min      2.91
_cell_volume                     8434.7(11)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20659
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        58.089
_diffrn_reflns_theta_max         58.089
_diffrn_reflns_theta_min         2.890
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0781 before and 0.0612 after correction. The Ratio of minimum to maximum transmission is 0.7652. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       plate
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         5802
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0994P)²+23.1281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4372
_reflns_number_total             5802
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01211c2.cif
_cod_data_source_block           pw049
_cod_depositor_comments
'Adding full bibliography for 7231397--7231400.cif.'
_cod_original_cell_volume        8434.6(12)
_cod_database_code               7231397
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.836
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N7_1-C46_1
 N7_3-C46_3
 N7_2-C46_2
 1.3625 with sigma of 0.01
 N7_1-C48_1
 N7_3-C48_3
 N7_2-C48_2
 1.4533 with sigma of 0.01
 N7_1-C47_1
 N7_3-C47_3
 N7_2-C47_2
 1.4503 with sigma of 0.01
 O7_1-C46_1
 O7_3-C46_3
 O7_2-C46_2
 1.2164 with sigma of 0.01
 C46_1-C48_1
 C46_3-C48_3
 C46_2-C48_2
 2.4456 with sigma of 0.01
 C48_1-C47_1
 C48_3-C47_3
 C48_2-C47_2
 2.4848 with sigma of 0.01
 C47_1-C46_1
 C47_3-C46_3
 C47_2-C46_2
 2.4578 with sigma of 0.01
 O7_1-N7_1
 O7_3-N7_3
 O7_2-N7_2
 2.2984 with sigma of 0.01
 O7_1-C48_1
 O7_3-C48_3
 O7_2-C48_2
 2.828 with sigma of 0.04
3. Restrained planarity
 C48_1, C47_1, N7_1, C46_1, O7_1
 C48_3, C47_3, N7_3, C46_3, O7_3
 C48_2, C47_2, N7_2, C46_2, O7_2
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C48_3) = Uanis(N7_3)
Uanis(C47_1) = Uanis(C48_1) = Uanis(C46_1) = Uanis(C47_2) = Uanis(C48_2) =
Uanis(C46_2) = Uanis(N7_3) = Uanis(C46_3) = Uanis(C48_3) = Uanis(C47_3)
Uanis(N7_1) = Uanis(N7_2) = Uanis(N7_3)
Uanis(O7_2) = Uanis(O7_1) = Uanis(O7_3)
5. Same fragment restrains
{C48_3, C47_3, N7_3, C46_3, O7_3}
{C48_2, C47_2, N7_2, C46_2, O7_2}
as
{C48_1, C47_1, N7_1, C46_1, O7_1} sigma for 1-2: 0.02 1-3: 0.04
6. Others
 Fixed Sof: C48(0.25) H48A(0.25) H48B(0.25) H48C(0.25) C47(0.25) H47A(0.25)
 H47B(0.25) H47C(0.25) N7(0.25) C46(0.25) H46(0.25) O7(0.25) C48(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) N7(0.5) C46(0.5)
 H46(0.5) O7(0.5) C48(0.25) H48A(0.25) H48B(0.25) H48C(0.25) C47(0.25)
 H47A(0.25) H47B(0.25) H47C(0.25) N7(0.25) C46(0.25) H46(0.25) O7(0.25)
7.a Riding coordinates:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C47(H47A,H47B,
 H47C)
7.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C36(H36), C27(H27), C15(H15), C29(H29), C21(H21), C10(H10), C1(H1),
 C37(H37), C31(H31), C41(H41), C33(H33), C40(H40), C22(H22), C18(H18), C12(H12),
  C13(H13), C17(H17), C11(H11), C16(H16), C4(H4), C43(H43), C25(H25), C2(H2),
 C44(H44), C3(H3), C24(H24), C46(H46), C46(H46), C46(H46)
7.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C)
7.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58625(2) 0.09898(3) 0.72117(4) 0.0389(2) Uani 1 1 d . . . .
O3 O 0.60639(9) 0.94914(17) 0.7721(2) 0.0419(8) Uani 1 1 d . . . .
O4 O 0.54689(9) 1.01089(17) 0.6745(2) 0.0446(8) Uani 1 1 d . . . .
O2 O 0.54508(9) 0.18303(17) 0.6693(2) 0.0462(8) Uani 1 1 d . . . .
N2 N 0.65064(11) 0.1179(2) 0.8122(3) 0.0378(9) Uani 1 1 d . . . .
O1 O 0.60091(10) 0.24468(18) 0.6637(3) 0.0532(9) Uani 1 1 d . . . .
O6 O 0.19107(10) 0.5513(2) 0.3406(3) 0.0549(9) Uani 1 1 d . . . .
H6 H 0.1641 0.5541 0.3055 0.082 Uiso 1 1 calc GR . . .
N1 N 0.58854(11) 0.1107(2) 0.8666(3) 0.0409(9) Uani 1 1 d . . . .
O5 O 0.19311(11) 0.6526(2) 0.2564(3) 0.0638(10) Uani 1 1 d . . . .
N3 N 0.62452(12) 0.0829(2) 0.6362(3) 0.0428(10) Uani 1 1 d . . . .
N4 N 0.70493(11) 0.1392(2) 0.9656(3) 0.0426(10) Uani 1 1 d . . . .
N5 N 0.72323(11) 0.1371(2) 0.8357(3) 0.0457(10) Uani 1 1 d . . . .
C35 C 0.54200(14) 0.8765(2) 0.6851(3) 0.0350(10) Uani 1 1 d . . . .
C8 C 0.66370(14) 0.1267(2) 0.9042(4) 0.0395(11) Uani 1 1 d . . . .
N6 N 0.80875(13) 0.1633(2) 0.9555(4) 0.0621(13) Uani 1 1 d . . . .
C38 C 0.56738(14) 0.9498(3) 0.7137(3) 0.0377(11) Uani 1 1 d . . . .
C6 C 0.68141(14) 0.1224(3) 0.7810(4) 0.0419(12) Uani 1 1 d . . . .
C9 C 0.62825(14) 0.1241(2) 0.9358(4) 0.0400(11) Uani 1 1 d . . . .
C7 C 0.73332(14) 0.1447(3) 0.9271(4) 0.0427(12) Uani 1 1 d . . . .
C20 C 0.53774(14) 0.3165(3) 0.6418(4) 0.0452(12) Uani 1 1 d . . . .
C34 C 0.56103(15) 0.8083(3) 0.7254(4) 0.0471(12) Uani 1 1 d . . . .
H34 H 0.5904 0.8074 0.7725 0.056 Uiso 1 1 calc R . . .
C36 C 0.49937(14) 0.8762(3) 0.6170(4) 0.0466(13) Uani 1 1 d . . . .
H36 H 0.4857 0.9230 0.5894 0.056 Uiso 1 1 calc R . . .
C27 C 0.49015(15) 0.5970(3) 0.6201(4) 0.0502(13) Uani 1 1 d . . . .
H27 H 0.5212 0.5958 0.6502 0.060 Uiso 1 1 calc R . . .
C5 C 0.66598(15) 0.1072(3) 0.6800(4) 0.0460(12) Uani 1 1 d . . . .
C28 C 0.46934(14) 0.6676(3) 0.6016(4) 0.0485(13) Uani 1 1 d . . . .
C14 C 0.78014(14) 0.1586(3) 0.9939(4) 0.0487(13) Uani 1 1 d . . . .
C26 C 0.46778(15) 0.5285(3) 0.5968(4) 0.0553(15) Uani 1 1 d . . . .
C32 C 0.49468(14) 0.7401(3) 0.6288(4) 0.0422(12) Uani 1 1 d . . . .
C15 C 0.79124(14) 0.1647(3) 1.0868(4) 0.0491(13) Uani 1 1 d . . . .
H15 H 0.7698 0.1602 1.1102 0.059 Uiso 1 1 calc R . . .
C29 C 0.42357(15) 0.6679(3) 0.5568(4) 0.0557(15) Uani 1 1 d . . . .
H29 H 0.4085 0.7154 0.5434 0.067 Uiso 1 1 calc R . . .
C21 C 0.55644(16) 0.3842(3) 0.6335(4) 0.0574(15) Uani 1 1 d . . . .
H21 H 0.5853 0.3843 0.6378 0.069 Uiso 1 1 calc R . . .
C10 C 0.63632(16) 0.1368(3) 1.0282(4) 0.0479(12) Uani 1 1 d . . . .
H10 H 0.6652 0.1450 1.0754 0.057 Uiso 1 1 calc R . . .
C45 C 0.21196(16) 0.6060(3) 0.3174(4) 0.0499(13) Uani 1 1 d . . . .
C42 C 0.26003(15) 0.6035(3) 0.3738(4) 0.0547(14) Uani 1 1 d . . . .
C1 C 0.60908(17) 0.0660(3) 0.5454(4) 0.0536(14) Uani 1 1 d . . . .
H1 H 0.5800 0.0474 0.5139 0.064 Uiso 1 1 calc R . . .
C23 C 0.49214(15) 0.4549(3) 0.6137(4) 0.0522(14) Uani 1 1 d . . . .
C37 C 0.47623(14) 0.8085(3) 0.5884(4) 0.0495(13) Uani 1 1 d . . . .
H37 H 0.4472 0.8093 0.5400 0.059 Uiso 1 1 calc R . . .
C31 C 0.42202(16) 0.5312(3) 0.5523(5) 0.0649(17) Uani 1 1 d . . . .
H31 H 0.4059 0.4848 0.5361 0.078 Uiso 1 1 calc R . . .
C41 C 0.28621(15) 0.6580(3) 0.3566(4) 0.0536(14) Uani 1 1 d . . . .
H41 H 0.2730 0.6955 0.3090 0.064 Uiso 1 1 calc R . . .
C19 C 0.56322(14) 0.2434(3) 0.6589(3) 0.0416(12) Uani 1 1 d . . . .
C33 C 0.53755(15) 0.7408(3) 0.6975(4) 0.0542(14) Uani 1 1 d . . . .
H33 H 0.5511 0.6941 0.7259 0.065 Uiso 1 1 calc R . . .
C40 C 0.33072(16) 0.6572(3) 0.4083(4) 0.0566(15) Uani 1 1 d . . . .
H40 H 0.3480 0.6948 0.3968 0.068 Uiso 1 1 calc R . . .
C30 C 0.39983(15) 0.6006(3) 0.5316(5) 0.0613(17) Uani 1 1 d . . . .
C39 C 0.35099(15) 0.6020(3) 0.4775(5) 0.0622(17) Uani 1 1 d . . . .
C22 C 0.53364(16) 0.4520(3) 0.6190(4) 0.0612(16) Uani 1 1 d . . . .
H22 H 0.5470 0.4979 0.6126 0.073 Uiso 1 1 calc R . . .
C18 C 0.85116(16) 0.1759(3) 1.0157(5) 0.0627(16) Uani 1 1 d . . . .
H18 H 0.8722 0.1801 0.9912 0.075 Uiso 1 1 calc R . . .
C12 C 0.55937(17) 0.1250(3) 0.9790(4) 0.0571(14) Uani 1 1 d . . . .
H12 H 0.5345 0.1261 0.9920 0.068 Uiso 1 1 calc R . . .
C13 C 0.55463(16) 0.1111(3) 0.8896(4) 0.0516(13) Uani 1 1 d . . . .
H13 H 0.5261 0.1013 0.8417 0.062 Uiso 1 1 calc R . . .
C17 C 0.86464(16) 0.1828(3) 1.1110(5) 0.0631(17) Uani 1 1 d . . . .
H17 H 0.8946 0.1910 1.1517 0.076 Uiso 1 1 calc R . . .
C11 C 0.60047(17) 0.1373(3) 1.0497(4) 0.0568(14) Uani 1 1 d . . . .
H11 H 0.6044 0.1460 1.1124 0.068 Uiso 1 1 calc R . . .
C16 C 0.83428(16) 0.1778(3) 1.1468(5) 0.0637(16) Uani 1 1 d . . . .
H16 H 0.8430 0.1832 1.2124 0.076 Uiso 1 1 calc R . . .
C4 C 0.6919(2) 0.1173(4) 0.6336(5) 0.0708(17) Uani 1 1 d . . . .
H4 H 0.7211 0.1349 0.6663 0.085 Uiso 1 1 calc R . . .
C43 C 0.27994(16) 0.5490(3) 0.4426(5) 0.075(2) Uani 1 1 d . . . .
H43 H 0.2626 0.5120 0.4552 0.090 Uiso 1 1 calc R . . .
C25 C 0.49618(17) 0.3181(3) 0.6344(5) 0.076(2) Uani 1 1 d . . . .
H25 H 0.4824 0.2717 0.6379 0.091 Uiso 1 1 calc R . . .
C2 C 0.6333(2) 0.0743(3) 0.4949(4) 0.0658(16) Uani 1 1 d . . . .
H2 H 0.6211 0.0613 0.4300 0.079 Uiso 1 1 calc R . . .
C44 C 0.32482(17) 0.5480(3) 0.4932(6) 0.085(2) Uani 1 1 d . . . .
H44 H 0.3381 0.5097 0.5396 0.102 Uiso 1 1 calc R . . .
C3 C 0.6747(2) 0.1014(4) 0.5392(5) 0.080(2) Uani 1 1 d . . . .
H3 H 0.6917 0.1093 0.5052 0.096 Uiso 1 1 calc R . . .
C24 C 0.47384(18) 0.3865(3) 0.6219(6) 0.091(3) Uani 1 1 d . . . .
H24 H 0.4453 0.3863 0.6190 0.109 Uiso 1 1 calc R . . .
C48_1 C 0.7181(6) 0.5243(16) 0.8781(13) 0.097(2) Uani 0.25 1 d D P A 1
H48A_1 H 0.7065 0.4817 0.9008 0.145 Uiso 0.25 1 d R P A 1
H48B_1 H 0.7181 0.5708 0.9128 0.145 Uiso 0.25 1 d R P A 1
H48C_1 H 0.7480 0.5126 0.8880 0.145 Uiso 0.25 1 d R P A 1
C47_1 C 0.7133(7) 0.5325(14) 0.7171(16) 0.097(2) Uani 0.25 1 d D P A 1
H47A_1 H 0.7306 0.5787 0.7237 0.145 Uiso 0.25 1 d R P A 1
H47B_1 H 0.6912 0.5277 0.6519 0.145 Uiso 0.25 1 d R P A 1
H47C_1 H 0.7325 0.4877 0.7340 0.145 Uiso 0.25 1 d R P A 1
N7_1 N 0.6914(4) 0.5369(7) 0.7787(13) 0.097(2) Uani 0.25 1 d D P A 1
C46_1 C 0.6481(5) 0.5520(9) 0.7440(14) 0.097(2) Uani 0.25 1 d D P A 1
H46_1 H 0.6330 0.5595 0.6779 0.116 Uiso 0.25 1 calc R P A 1
O7_1 O 0.6265(5) 0.5569(10) 0.7884(16) 0.120(4) Uani 0.25 1 d D P A 1
C48_3 C 0.6859(4) 0.6557(6) 0.7860(11) 0.097(2) Uani 0.5 1 d D P B 3
H48A_3 H 0.7117 0.6513 0.8465 0.145 Uiso 0.5 1 calc GR P B 3
H48B_3 H 0.6620 0.6795 0.7958 0.145 Uiso 0.5 1 calc GR P B 3
H48C_3 H 0.6929 0.6873 0.7431 0.145 Uiso 0.5 1 calc GR P B 3
C47_3 C 0.7062(3) 0.5209(6) 0.7819(10) 0.097(2) Uani 0.5 1 d D P B 3
H47A_3 H 0.7347 0.5423 0.7927 0.145 Uiso 0.5 1 calc GR P B 3
H47B_3 H 0.6987 0.4795 0.7356 0.145 Uiso 0.5 1 calc GR P B 3
H47C_3 H 0.7076 0.5008 0.8412 0.145 Uiso 0.5 1 calc GR P B 3
N7_3 N 0.6727(2) 0.5811(5) 0.7460(6) 0.097(2) Uani 0.5 1 d D P B 3
C46_3 C 0.6321(3) 0.5649(6) 0.6791(7) 0.097(2) Uani 0.5 1 d D P B 3
H46_3 H 0.6270 0.5135 0.6577 0.116 Uiso 0.5 1 calc R P B 3
O7_3 O 0.6015(2) 0.6084(5) 0.6434(8) 0.120(4) Uani 0.5 1 d D P B 3
C48_2 C 0.7069(6) 0.6909(15) 0.7233(15) 0.097(2) Uani 0.25 1 d D P C 2
H48A_2 H 0.6924 0.7278 0.6724 0.145 Uiso 0.25 1 d R P C 2
H48B_2 H 0.7154 0.6458 0.6983 0.145 Uiso 0.25 1 d R P C 2
H48C_2 H 0.7330 0.7144 0.7725 0.145 Uiso 0.25 1 d R P C 2
C47_2 C 0.6323(5) 0.6504(13) 0.6981(15) 0.097(2) Uani 0.25 1 d D P C 2
H47A_2 H 0.6169 0.6974 0.6679 0.145 Uiso 0.25 1 d R P C 2
H47B_2 H 0.6175 0.6269 0.7331 0.145 Uiso 0.25 1 d R P C 2
H47C_2 H 0.6321 0.6148 0.6499 0.145 Uiso 0.25 1 d R P C 2
N7_2 N 0.6771(5) 0.6684(7) 0.7624(12) 0.097(2) Uani 0.25 1 d D P C 2
C46_2 C 0.6913(5) 0.6645(9) 0.8578(12) 0.097(2) Uani 0.25 1 d D P C 2
H46_2 H 0.6706 0.6497 0.8804 0.116 Uiso 0.25 1 calc R P C 2
O7_2 O 0.7284(5) 0.6784(10) 0.9165(13) 0.120(4) Uani 0.25 1 d D P C 2
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'
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
O4 Zn1 N2 137.16(13) 1_545 .
O4 Zn1 N1 99.82(14) 1_545 .
O4 Zn1 N3 98.77(14) 1_545 .
O2 Zn1 O4 100.84(13) . 1_545
O2 Zn1 N2 121.56(14) . .
O2 Zn1 N1 93.51(14) . .
O2 Zn1 N3 109.75(14) . .
N2 Zn1 N1 73.61(14) . .
N2 Zn1 N3 73.97(15) . .
N3 Zn1 N1 146.72(13) . .
C38 O4 Zn1 109.6(3) . 1_565
C19 O2 Zn1 112.6(3) . .
C8 N2 Zn1 122.2(3) . .
C8 N2 C6 116.7(4) . .
C6 N2 Zn1 121.1(3) . .
C45 O6 H6 109.5 . .
C9 N1 Zn1 115.0(3) . .
C9 N1 C13 117.0(4) . .
C13 N1 Zn1 127.7(3) . .
C5 N3 Zn1 113.6(3) . .
C1 N3 Zn1 127.5(3) . .
C1 N3 C5 117.6(5) . .
C8 N4 C7 114.6(4) . .
C6 N5 C7 115.0(4) . .
C34 C35 C38 120.7(4) . .
C34 C35 C36 118.8(4) . .
C36 C35 C38 120.6(4) . .
N2 C8 N4 124.2(4) . .
N2 C8 C9 115.1(4) . .
N4 C8 C9 120.6(5) . .
C14 N6 C18 116.5(5) . .
O3 C38 O4 123.3(4) . .
O3 C38 C35 120.1(4) . .
O4 C38 C35 116.6(4) . .
N2 C6 C5 114.8(4) . .
N5 C6 N2 124.0(5) . .
N5 C6 C5 121.2(4) . .
N1 C9 C8 114.0(4) . .
N1 C9 C10 124.1(4) . .
C10 C9 C8 121.9(4) . .
N4 C7 C14 116.3(5) . .
N5 C7 N4 125.4(4) . .
N5 C7 C14 118.3(4) . .
C21 C20 C19 119.8(4) . .
C25 C20 C21 118.4(4) . .
C25 C20 C19 121.7(4) . .
C35 C34 H34 119.9 . .
C35 C34 C33 120.2(4) . .
C33 C34 H34 119.9 . .
C35 C36 H36 119.6 . .
C35 C36 C37 120.9(4) . .
C37 C36 H36 119.6 . .
C28 C27 H27 118.5 . .
C26 C27 H27 118.5 . .
C26 C27 C28 123.0(4) . .
N3 C5 C6 114.8(4) . .
N3 C5 C4 122.4(5) . .
C4 C5 C6 122.9(5) . .
C27 C28 C32 121.3(4) . .
C27 C28 C29 117.5(4) . .
C29 C28 C32 121.2(4) . .
N6 C14 C7 116.3(5) . .
C15 C14 N6 124.4(4) . .
C15 C14 C7 119.3(5) . .
C27 C26 C23 120.3(4) . .
C27 C26 C31 117.8(4) . .
C31 C26 C23 121.7(4) . .
C37 C32 C28 121.3(4) . .
C37 C32 C33 117.9(4) . .
C33 C32 C28 120.9(4) . .
C14 C15 H15 120.8 . .
C14 C15 C16 118.4(5) . .
C16 C15 H15 120.8 . .
C28 C29 H29 119.3 . .
C30 C29 C28 121.4(4) . .
C30 C29 H29 119.3 . .
C20 C21 H21 119.7 . .
C20 C21 C22 120.5(5) . .
C22 C21 H21 119.7 . .
C9 C10 H10 121.3 . .
C9 C10 C11 117.5(5) . .
C11 C10 H10 121.3 . .
O6 C45 C42 113.1(5) . .
O5 C45 O6 122.7(4) . .
O5 C45 C42 124.2(5) . .
C41 C42 C45 119.1(5) . .
C43 C42 C45 121.9(5) . .
C43 C42 C41 119.0(5) . .
N3 C1 H1 118.5 . .
N3 C1 C2 123.0(5) . .
C2 C1 H1 118.5 . .
C22 C23 C26 121.1(4) . .
C22 C23 C24 116.9(4) . .
C24 C23 C26 122.0(4) . .
C36 C37 H37 119.5 . .
C32 C37 C36 121.0(4) . .
C32 C37 H37 119.5 . .
C26 C31 H31 119.5 . .
C30 C31 C26 121.1(5) . .
C30 C31 H31 119.5 . .
C42 C41 H41 119.9 . .
C40 C41 C42 120.1(5) . .
C40 C41 H41 119.9 . .
O2 C19 C20 117.4(4) . .
O1 C19 O2 123.3(4) . .
O1 C19 C20 119.4(4) . .
C34 C33 C32 121.4(4) . .
C34 C33 H33 119.3 . .
C32 C33 H33 119.3 . .
C41 C40 H40 119.4 . .
C41 C40 C39 121.1(5) . .
C39 C40 H40 119.4 . .
C29 C30 C31 119.2(4) . .
C29 C30 C39 120.7(4) . .
C31 C30 C39 120.1(4) . .
C40 C39 C30 120.4(5) . .
C44 C39 C40 118.2(5) . .
C44 C39 C30 121.3(5) . .
C21 C22 H22 119.1 . .
C23 C22 C21 121.8(5) . .
C23 C22 H22 119.1 . .
N6 C18 H18 118.9 . .
N6 C18 C17 122.1(6) . .
C17 C18 H18 118.9 . .
C13 C12 H12 120.3 . .
C13 C12 C11 119.3(5) . .
C11 C12 H12 120.3 . .
N1 C13 C12 122.9(5) . .
N1 C13 H13 118.5 . .
C12 C13 H13 118.5 . .
C18 C17 H17 120.4 . .
C18 C17 C16 119.3(5) . .
C16 C17 H17 120.4 . .
C10 C11 H11 120.5 . .
C12 C11 C10 119.1(5) . .
C12 C11 H11 120.5 . .
C15 C16 C17 119.4(6) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C5 C4 H4 120.6 . .
C3 C4 C5 118.8(6) . .
C3 C4 H4 120.6 . .
C42 C43 H43 119.8 . .
C44 C43 C42 120.3(5) . .
C44 C43 H43 119.8 . .
C20 C25 H25 119.6 . .
C20 C25 C24 120.8(5) . .
C24 C25 H25 119.6 . .
C1 C2 H2 120.5 . .
C3 C2 C1 118.9(6) . .
C3 C2 H2 120.5 . .
C39 C44 H44 119.4 . .
C43 C44 C39 121.2(5) . .
C43 C44 H44 119.4 . .
C4 C3 H3 120.4 . .
C2 C3 C4 119.2(6) . .
C2 C3 H3 120.4 . .
C23 C24 C25 121.5(5) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
H48A_1 C48_1 H48B_1 109.4 . .
H48A_1 C48_1 H48C_1 109.5 . .
H48B_1 C48_1 H48C_1 109.5 . .
N7_1 C48_1 H48A_1 110.4 . .
N7_1 C48_1 H48B_1 109.1 . .
N7_1 C48_1 H48C_1 109.0 . .
H47A_1 C47_1 H47B_1 109.5 . .
H47A_1 C47_1 H47C_1 109.5 . .
H47B_1 C47_1 H47C_1 109.5 . .
N7_1 C47_1 H47A_1 110.0 . .
N7_1 C47_1 H47B_1 108.9 . .
N7_1 C47_1 H47C_1 109.4 . .
C48_1 N7_1 C47_1 116.8(7) . .
C46_1 N7_1 C48_1 122.0(8) . .
C46_1 N7_1 C47_1 121.2(8) . .
N7_1 C46_1 H46_1 116.6 . .
O7_1 C46_1 N7_1 126.8(11) . .
O7_1 C46_1 H46_1 116.6 . .
H48A_3 C48_3 H48B_3 109.5 . .
H48A_3 C48_3 H48C_3 109.5 . .
H48B_3 C48_3 H48C_3 109.5 . .
N7_3 C48_3 H48A_3 109.5 . .
N7_3 C48_3 H48B_3 109.5 . .
N7_3 C48_3 H48C_3 109.5 . .
H47A_3 C47_3 H47B_3 109.5 . .
H47A_3 C47_3 H47C_3 109.5 . .
H47B_3 C47_3 H47C_3 109.5 . .
N7_3 C47_3 H47A_3 109.5 . .
N7_3 C47_3 H47B_3 109.5 . .
N7_3 C47_3 H47C_3 109.5 . .
C48_3 N7_3 C47_3 116.1(6) . .
C46_3 N7_3 C48_3 123.5(7) . .
C46_3 N7_3 C47_3 120.4(7) . .
N7_3 C46_3 H46_3 116.3 . .
O7_3 C46_3 N7_3 127.5(9) . .
O7_3 C46_3 H46_3 116.3 . .
H48A_2 C48_2 H48B_2 109.5 . .
H48A_2 C48_2 H48C_2 109.5 . .
H48B_2 C48_2 H48C_2 109.5 . .
N7_2 C48_2 H48A_2 109.5 . .
N7_2 C48_2 H48B_2 109.4 . .
N7_2 C48_2 H48C_2 109.5 . .
H47A_2 C47_2 H47B_2 109.5 . .
H47A_2 C47_2 H47C_2 109.5 . .
H47B_2 C47_2 H47C_2 109.5 . .
N7_2 C47_2 H47A_2 109.5 . .
N7_2 C47_2 H47B_2 109.4 . .
N7_2 C47_2 H47C_2 109.5 . .
C48_2 N7_2 C47_2 118.4(8) . .
C46_2 N7_2 C48_2 120.1(8) . .
C46_2 N7_2 C47_2 121.5(8) . .
N7_2 C46_2 H46_2 117.3 . .
O7_2 C46_2 N7_2 125.5(11) . .
O7_2 C46_2 H46_2 117.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.963(3) 1_545
Zn1 O2 1.948(3) .
Zn1 N2 2.057(4) .
Zn1 N1 2.268(4) .
Zn1 N3 2.249(4) .
O3 C38 1.243(5) .
O4 Zn1 1.963(3) 1_565
O4 C38 1.279(5) .
O2 C19 1.268(5) .
N2 C8 1.329(6) .
N2 C6 1.334(6) .
O1 C19 1.248(5) .
O6 H6 0.8400 .
O6 C45 1.332(6) .
N1 C9 1.338(6) .
N1 C13 1.347(6) .
O5 C45 1.212(6) .
N3 C5 1.340(6) .
N3 C1 1.327(7) .
N4 C8 1.330(6) .
N4 C7 1.345(6) .
N5 C6 1.328(6) .
N5 C7 1.336(6) .
C35 C38 1.503(6) .
C35 C34 1.375(6) .
C35 C36 1.379(6) .
C8 C9 1.487(7) .
N6 C14 1.350(7) .
N6 C18 1.356(7) .
C6 C5 1.469(7) .
C9 C10 1.378(7) .
C7 C14 1.498(6) .
C20 C21 1.376(7) .
C20 C19 1.502(6) .
C20 C25 1.363(7) .
C34 H34 0.9500 .
C34 C33 1.386(7) .
C36 H36 0.9500 .
C36 C37 1.385(7) .
C27 H27 0.9500 .
C27 C28 1.390(7) .
C27 C26 1.381(7) .
C5 C4 1.375(8) .
C28 C32 1.488(7) .
C28 C29 1.400(6) .
C14 C15 1.349(8) .
C26 C23 1.492(7) .
C26 C31 1.401(7) .
C32 C37 1.373(7) .
C32 C33 1.387(7) .
C15 H15 0.9500 .
C15 C16 1.372(7) .
C29 H29 0.9500 .
C29 C30 1.386(7) .
C21 H21 0.9500 .
C21 C22 1.380(7) .
C10 H10 0.9500 .
C10 C11 1.396(7) .
C45 C42 1.482(7) .
C42 C41 1.407(7) .
C42 C43 1.382(8) .
C1 H1 0.9500 .
C1 C2 1.375(8) .
C23 C22 1.374(7) .
C23 C24 1.380(7) .
C37 H37 0.9500 .
C31 H31 0.9500 .
C31 C30 1.391(7) .
C41 H41 0.9500 .
C41 C40 1.371(7) .
C33 H33 0.9500 .
C40 H40 0.9500 .
C40 C39 1.394(8) .
C30 C39 1.500(7) .
C39 C44 1.390(8) .
C22 H22 0.9500 .
C18 H18 0.9500 .
C18 C17 1.372(9) .
C12 H12 0.9500 .
C12 C13 1.368(8) .
C12 C11 1.374(7) .
C13 H13 0.9500 .
C17 H17 0.9500 .
C17 C16 1.374(9) .
C11 H11 0.9500 .
C16 H16 0.9500 .
C4 H4 0.9500 .
C4 C3 1.371(9) .
C43 H43 0.9500 .
C43 C44 1.380(7) .
C25 H25 0.9500 .
C25 C24 1.385(8) .
C2 H2 0.9500 .
C2 C3 1.357(9) .
C44 H44 0.9500 .
C3 H3 0.9500 .
C24 H24 0.9500 .
C48_1 H48A_1 0.9801 .
C48_1 H48B_1 0.9804 .
C48_1 H48C_1 0.9799 .
C48_1 N7_1 1.449(8) .
C47_1 H47A_1 0.9800 .
C47_1 H47B_1 0.9797 .
C47_1 H47C_1 0.9797 .
C47_1 N7_1 1.456(8) .
N7_1 C46_1 1.352(7) .
C46_1 H46_1 0.9500 .
C46_1 O7_1 1.215(9) .
C48_3 H48A_3 0.9800 .
C48_3 H48B_3 0.9800 .
C48_3 H48C_3 0.9800 .
C48_3 N7_3 1.436(7) .
C47_3 H47A_3 0.9800 .
C47_3 H47B_3 0.9800 .
C47_3 H47C_3 0.9800 .
C47_3 N7_3 1.473(7) .
N7_3 C46_3 1.353(7) .
C46_3 H46_3 0.9500 .
C46_3 O7_3 1.211(7) .
C48_2 H48A_2 0.9800 .
C48_2 H48B_2 0.9802 .
C48_2 H48C_2 0.9800 .
C48_2 N7_2 1.447(8) .
C47_2 H47A_2 0.9802 .
C47_2 H47B_2 0.9800 .
C47_2 H47C_2 0.9798 .
C47_2 N7_2 1.450(8) .
N7_2 C46_2 1.368(8) .
C46_2 H46_2 0.9500 .
C46_2 O7_2 1.222(8) .
