#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:08:29 +0300 (Sat, 06 May 2017) $
#$Revision: 196438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/24/7042428.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_7042428
loop_
_publ_author_name
'Shi, Zhenzhen'
'Qin, Ling'
'Zheng, Hegen'
_publ_section_title
;
 A second-order nonlinear optical material with a 5-fold interpenetrating
 diamondoid framework based on two achiral precursors: spontaneous
 resolution to absolute chiral induction.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4589
_journal_page_last               4594
_journal_paper_doi               10.1039/c7dt00614d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C96 H78 N22 O10 Zn2'
_chemical_formula_sum            'C96 H78 N22 O10 Zn2'
_chemical_formula_weight         1830.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2016-11-30 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3086(4)
_cell_length_b                   21.1829(8)
_cell_length_c                   21.4560(9)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.265
_cell_measurement_theta_min      2.835
_cell_volume                     4230.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8653
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.128
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       rod
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.962
_exptl_transmission_factor_min   0.940
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.036(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²+2.2008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7425
_reflns_number_total             8653
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00614d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7042428--7042429.cif.'
_cod_database_code               7042428
_shelx_shelxl_version_number     2016/4
_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_min   0.850
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
ZN1 Zn 0.92275(5) 0.50286(2) 0.14663(2) 0.01744(13) Uani 1 1 d . .
C1 C 0.6366(5) 0.5486(2) 0.1022(2) 0.0171(10) Uani 1 1 d . .
H1 H 0.606563 0.559736 0.142056 0.021 Uiso 1 1 calc R U
C2 C 0.7559(5) 0.5141(2) 0.0258(2) 0.0204(10) Uani 1 1 d . .
H2 H 0.829616 0.495344 0.003143 0.024 Uiso 1 1 calc R U
C3 C -0.2491(5) 0.5626(2) -0.2509(2) 0.0210(10) Uani 1 1 d . .
H3 H -0.184079 0.529687 -0.245854 0.025 Uiso 1 1 calc R U
C4 C -0.4177(6) 0.6211(2) -0.2819(2) 0.0217(10) Uani 1 1 d . .
H4 H -0.495284 0.635573 -0.305239 0.026 Uiso 1 1 calc R U
C5 C -0.4394(6) 0.7139(3) 0.2274(2) 0.0365(13) Uani 1 1 d . .
H5 H -0.467695 0.674240 0.213481 0.044 Uiso 1 1 calc R U
C6 C -0.4214(8) 0.7968(4) 0.2755(3) 0.061(2) Uani 1 1 d . .
H6 H -0.439192 0.828384 0.304591 0.073 Uiso 1 1 calc R U
C7 C 0.4293(5) 0.58965(19) 0.0412(2) 0.0176(9) Uani 1 1 d . .
C8 C 0.4025(5) 0.6181(2) -0.0160(2) 0.0189(10) Uani 1 1 d . .
H8 H 0.471545 0.617040 -0.047318 0.023 Uiso 1 1 calc R U
C9 C 0.2728(5) 0.6478(2) -0.0260(2) 0.0201(10) Uani 1 1 d . .
H9 H 0.255178 0.667353 -0.064109 0.024 Uiso 1 1 calc R U
C10 C 0.1677(5) 0.6490(2) 0.0204(2) 0.0168(10) Uani 1 1 d . .
C11 C 0.1976(5) 0.6217(2) 0.0774(2) 0.0188(10) Uani 1 1 d . .
H11 H 0.129434 0.623231 0.109088 0.023 Uiso 1 1 calc R U
C12 C 0.3272(5) 0.5922(2) 0.0879(2) 0.0179(10) Uani 1 1 d . .
H12 H 0.346085 0.573918 0.126508 0.022 Uiso 1 1 calc R U
C13 C -0.1709(5) 0.6308(2) -0.1622(2) 0.0193(10) Uani 1 1 d . .
C14 C -0.1709(5) 0.6930(2) -0.1417(2) 0.0175(9) Uani 1 1 d . .
H14 H -0.216018 0.724248 -0.164939 0.021 Uiso 1 1 calc R U
C15 C -0.1035(5) 0.7076(2) -0.0868(2) 0.0177(10) Uani 1 1 d . .
H15 H -0.106025 0.748828 -0.071855 0.021 Uiso 1 1 calc R U
C16 C -0.0310(5) 0.6610(2) -0.0532(2) 0.0183(10) Uani 1 1 d . .
C17 C -0.0268(5) 0.5998(2) -0.0759(2) 0.0215(10) Uani 1 1 d . .
H17 H 0.024535 0.568954 -0.054620 0.026 Uiso 1 1 calc R U
C18 C -0.0983(5) 0.5846(2) -0.1297(2) 0.0224(11) Uani 1 1 d . .
H18 H -0.097812 0.543284 -0.144269 0.027 Uiso 1 1 calc R U
C19 C -0.2417(5) 0.7322(2) 0.1508(2) 0.0223(10) Uani 1 1 d . .
C20 C -0.0993(5) 0.7504(2) 0.1519(2) 0.0218(10) Uani 1 1 d . .
H20 H -0.063191 0.773702 0.185102 0.026 Uiso 1 1 calc R U
C21 C -0.0116(5) 0.7334(2) 0.1029(2) 0.0232(11) Uani 1 1 d . .
H21 H 0.083215 0.747253 0.102548 0.028 Uiso 1 1 calc R U
C22 C -0.0611(5) 0.69623(19) 0.0539(2) 0.0164(9) Uani 1 1 d . .
C23 C -0.2067(5) 0.6801(2) 0.0534(2) 0.0195(10) Uani 1 1 d . .
H23 H -0.243748 0.656623 0.020416 0.023 Uiso 1 1 calc R U
C24 C -0.2959(5) 0.6987(2) 0.1014(2) 0.0192(10) Uani 1 1 d . .
H24 H -0.392968 0.688393 0.100321 0.023 Uiso 1 1 calc R U
C25 C 1.1353(5) 0.4543(2) 0.0609(2) 0.0216(10) Uani 1 1 d . .
C26 C 2.0983(6) 0.0994(2) 0.2699(2) 0.0211(11) Uani 1 1 d . .
C27 C 1.2837(5) 0.4245(2) 0.0558(2) 0.0215(10) Uani 1 1 d . .
C28 C 1.3790(5) 0.4275(2) 0.1051(2) 0.0246(11) Uani 1 1 d . .
H28 H 1.351328 0.447106 0.141998 0.029 Uiso 1 1 calc R U
C29 C 1.5165(5) 0.4014(2) 0.1001(2) 0.0248(11) Uani 1 1 d . .
H29 H 1.579228 0.403219 0.133823 0.030 Uiso 1 1 calc R U
C30 C 1.5595(5) 0.3727(2) 0.0448(2) 0.0220(10) Uani 1 1 d . .
C31 C 1.4652(6) 0.3721(3) -0.0052(3) 0.0318(13) Uani 1 1 d . .
H31 H 1.493463 0.354421 -0.042946 0.038 Uiso 1 1 calc R U
C32 C 1.3279(6) 0.3980(3) 0.0008(3) 0.0320(13) Uani 1 1 d . .
H32 H 1.265509 0.397109 -0.033034 0.038 Uiso 1 1 calc R U
C33 C 2.0445(5) 0.1476(2) 0.2241(2) 0.0212(11) Uani 1 1 d . .
C34 C 2.1403(6) 0.1799(2) 0.1857(2) 0.0260(11) Uani 1 1 d . .
H34 H 2.238256 0.172102 0.189331 0.031 Uiso 1 1 calc R U
C35 C 2.0924(5) 0.2232(2) 0.1424(2) 0.0246(10) Uani 1 1 d . .
H35 H 2.158680 0.244567 0.117770 0.030 Uiso 1 1 calc R U
C36 C 1.9457(5) 0.2355(2) 0.1350(2) 0.0206(10) Uani 1 1 d . .
C37 C 1.8510(6) 0.2044(2) 0.1747(2) 0.0283(12) Uani 1 1 d . .
H37 H 1.753038 0.212300 0.171304 0.034 Uiso 1 1 calc R U
C38 C 1.8990(6) 0.1618(2) 0.2191(2) 0.0249(11) Uani 1 1 d . .
H38 H 1.833518 0.142570 0.245822 0.030 Uiso 1 1 calc R U
C39 C 1.8936(5) 0.2783(2) 0.0848(2) 0.0220(11) Uani 1 1 d . .
C40 C 1.9744(5) 0.2872(2) 0.0307(2) 0.0256(11) Uani 1 1 d . .
H40 H 2.064993 0.269013 0.027537 0.031 Uiso 1 1 calc R U
C41 C 1.9212(6) 0.3230(2) -0.0184(2) 0.0304(12) Uani 1 1 d . .
H41 H 1.975440 0.327929 -0.054464 0.037 Uiso 1 1 calc R U
C42 C 1.7878(6) 0.3512(2) -0.0138(2) 0.0269(12) Uani 1 1 d . .
H42 H 1.753239 0.375633 -0.046553 0.032 Uiso 1 1 calc R U
C43 C 1.7056(6) 0.3434(2) 0.0393(2) 0.0227(11) Uani 1 1 d . .
C44 C 1.7602(5) 0.3076(2) 0.0881(2) 0.0214(11) Uani 1 1 d . .
H44 H 1.705657 0.302979 0.124163 0.026 Uiso 1 1 calc R U
C45 C 0.3960(8) 0.5338(4) 0.2902(6) 0.085(3) Uani 1 1 d . .
C46 C 0.4772(9) 0.5797(3) 0.3338(4) 0.066(2) Uani 1 1 d . .
H46A H 0.434532 0.620844 0.331165 0.099 Uiso 1 1 calc R U
H46B H 0.576138 0.582048 0.321310 0.099 Uiso 1 1 calc R U
H46C H 0.471471 0.564632 0.375906 0.099 Uiso 1 1 calc R U
C47 C 0.2332(11) 0.5143(5) 0.3730(3) 0.096(3) Uani 1 1 d . .
H47A H 0.303930 0.535524 0.397882 0.144 Uiso 1 1 calc R U
H47B H 0.212070 0.473882 0.391058 0.144 Uiso 1 1 calc R U
H47C H 0.147123 0.539221 0.371480 0.144 Uiso 1 1 calc R U
C48 C 0.2083(10) 0.4635(4) 0.2692(4) 0.087(3) Uani 1 1 d . .
H48A H 0.244580 0.467480 0.227491 0.131 Uiso 1 1 calc R U
H48B H 0.108340 0.474640 0.269856 0.131 Uiso 1 1 calc R U
H48C H 0.219552 0.420697 0.283053 0.131 Uiso 1 1 calc R U
N1 N 0.7606(4) 0.52110(16) 0.08810(18) 0.0173(8) Uani 1 1 d . .
N2 N 0.5625(4) 0.55773(16) 0.04996(17) 0.0169(8) Uani 1 1 d . .
N3 N 0.6379(4) 0.53596(19) -0.00026(18) 0.0224(9) Uani 1 1 d . .
N4 N -0.3521(4) 0.56457(18) -0.29324(18) 0.0193(9) Uani 1 1 d . .
N5 N -0.2522(4) 0.61464(17) -0.21677(17) 0.0177(8) Uani 1 1 d . .
N6 N -0.3626(5) 0.65332(19) -0.23577(19) 0.0247(9) Uani 1 1 d . .
N7 N -0.4978(6) 0.7432(3) 0.2750(2) 0.0518(15) Uani 1 1 d . .
N8 N -0.3336(5) 0.7481(2) 0.20124(19) 0.0285(10) Uani 1 1 d . .
N9 N -0.3190(6) 0.8030(3) 0.2325(3) 0.0512(15) Uani 1 1 d . .
N10 N 0.0318(4) 0.67610(19) 0.00628(18) 0.0198(9) Uani 1 1 d . .
N11 N 0.2880(8) 0.5056(4) 0.3105(3) 0.0777(19) Uani 1 1 d . .
O1 O 1.0928(4) 0.46123(17) 0.11715(16) 0.0304(8) Uani 1 1 d . .
O2 O 1.0709(4) 0.47045(17) 0.01435(16) 0.0325(8) Uani 1 1 d . .
O3 O 2.0035(4) 0.07453(16) 0.30556(16) 0.0278(8) Uani 1 1 d . .
O4 O 2.2276(4) 0.08516(16) 0.27102(17) 0.0304(9) Uani 1 1 d . .
O5 O 0.4439(6) 0.5256(3) 0.2334(2) 0.0767(18) 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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_3
O1 ZN1 O3 103.89(16) . 3_855
O1 ZN1 N1 120.26(15) . .
O3 ZN1 N1 116.34(15) 3_855 .
O1 ZN1 N4 98.80(15) . 2_565
O3 ZN1 N4 109.00(15) 3_855 2_565
N1 ZN1 N4 106.86(15) . 2_565
N1 C1 N2 108.8(4) . .
N1 C1 H1 125.6 . .
N2 C1 H1 125.6 . .
N3 C2 N1 114.2(4) . .
N3 C2 H2 122.9 . .
N1 C2 H2 122.9 . .
N4 C3 N5 109.8(4) . .
N4 C3 H3 125.1 . .
N5 C3 H3 125.1 . .
N6 C4 N4 114.6(4) . .
N6 C4 H4 122.7 . .
N4 C4 H4 122.7 . .
N7 C5 N8 111.9(6) . .
N7 C5 H5 124.0 . .
N8 C5 H5 124.0 . .
N9 C6 N7 117.3(6) . .
N9 C6 H6 121.4 . .
N7 C6 H6 121.4 . .
C12 C7 C8 120.0(4) . .
C12 C7 N2 121.3(4) . .
C8 C7 N2 118.6(4) . .
C9 C8 C7 119.6(4) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 120.7(4) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 118.9(4) . .
C11 C10 N10 122.5(4) . .
C9 C10 N10 118.6(4) . .
C12 C11 C10 120.8(4) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C7 120.0(4) . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C18 C13 C14 120.9(4) . .
C18 C13 N5 120.1(4) . .
C14 C13 N5 118.9(4) . .
C15 C14 C13 119.1(4) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C14 C15 C16 120.3(4) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 119.6(4) . .
C17 C16 N10 120.5(4) . .
C15 C16 N10 119.8(4) . .
C18 C17 C16 120.1(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C13 119.8(4) . .
C17 C18 H18 120.1 . .
C13 C18 H18 120.1 . .
C24 C19 C20 120.7(5) . .
C24 C19 N8 119.3(4) . .
C20 C19 N8 120.0(5) . .
C21 C20 C19 118.9(5) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C20 C21 C22 121.8(4) . .
C20 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
C21 C22 C23 117.8(4) . .
C21 C22 N10 121.1(4) . .
C23 C22 N10 121.1(4) . .
C24 C23 C22 120.4(4) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C19 C24 C23 120.2(4) . .
C19 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
O2 C25 O1 126.2(4) . .
O2 C25 C27 120.4(5) . .
O1 C25 C27 113.4(4) . .
O4 C26 O3 123.9(5) . .
O4 C26 C33 120.1(5) . .
O3 C26 C33 116.1(4) . .
C32 C27 C28 119.0(5) . .
C32 C27 C25 120.3(5) . .
C28 C27 C25 120.5(4) . .
C27 C28 C29 120.7(5) . .
C27 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C30 C29 C28 120.1(5) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 118.8(4) . .
C31 C30 C43 120.7(4) . .
C29 C30 C43 120.6(4) . .
C30 C31 C32 120.3(5) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.9 . .
C27 C32 C31 121.1(5) . .
C27 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C38 C33 C34 118.1(5) . .
C38 C33 C26 121.5(5) . .
C34 C33 C26 120.4(4) . .
C35 C34 C33 121.2(5) . .
C35 C34 H34 119.4 . .
C33 C34 H34 119.4 . .
C34 C35 C36 121.0(5) . .
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 . .
C37 C36 C35 117.5(4) . .
C37 C36 C39 121.7(4) . .
C35 C36 C39 120.8(4) . .
C38 C37 C36 121.6(5) . .
C38 C37 H37 119.2 . .
C36 C37 H37 119.2 . .
C37 C38 C33 120.5(5) . .
C37 C38 H38 119.8 . .
C33 C38 H38 119.8 . .
C44 C39 C40 117.7(4) . .
C44 C39 C36 121.6(4) . .
C40 C39 C36 120.6(4) . .
C41 C40 C39 120.8(5) . .
C41 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
C42 C41 C40 120.2(5) . .
C42 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C41 C42 C43 120.3(5) . .
C41 C42 H42 119.9 . .
C43 C42 H42 119.9 . .
C42 C43 C44 119.0(5) . .
C42 C43 C30 121.2(4) . .
C44 C43 C30 119.9(4) . .
C39 C44 C43 122.1(5) . .
C39 C44 H44 119.0 . .
C43 C44 H44 119.0 . .
N11 C45 O5 122.3(10) . .
N11 C45 C46 118.9(10) . .
O5 C45 C46 118.7(8) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N11 C47 H47A 109.5 . .
N11 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N11 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N11 C48 H48A 109.5 . .
N11 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N11 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C1 N1 C2 104.3(4) . .
C1 N1 ZN1 126.7(3) . .
C2 N1 ZN1 128.8(3) . .
C1 N2 N3 110.4(4) . .
C1 N2 C7 129.2(4) . .
N3 N2 C7 120.2(4) . .
C2 N3 N2 102.3(4) . .
C3 N4 C4 103.3(4) . .
C3 N4 ZN1 130.5(3) . 2_564
C4 N4 ZN1 125.7(3) . 2_564
C3 N5 N6 110.4(4) . .
C3 N5 C13 129.6(4) . .
N6 N5 C13 119.6(4) . .
C4 N6 N5 101.9(4) . .
C5 N7 C6 100.7(6) . .
C5 N8 N9 109.3(5) . .
C5 N8 C19 129.1(4) . .
N9 N8 C19 121.5(4) . .
C6 N9 N8 100.7(5) . .
C22 N10 C10 121.0(4) . .
C22 N10 C16 117.5(4) . .
C10 N10 C16 117.4(4) . .
C45 N11 C47 123.1(10) . .
C45 N11 C48 119.3(9) . .
C47 N11 C48 117.5(8) . .
C25 O1 ZN1 128.3(3) . .
C26 O3 ZN1 113.0(3) . 3_845
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
ZN1 O1 1.919(3) .
ZN1 O3 1.957(3) 3_855
ZN1 N1 2.001(4) .
ZN1 N4 2.034(4) 2_565
C1 N1 1.328(6) .
C1 N2 1.330(6) .
C1 H1 0.9300 .
C2 N3 1.317(6) .
C2 N1 1.345(6) .
C2 H2 0.9300 .
C3 N4 1.322(6) .
C3 N5 1.323(6) .
C3 H3 0.9300 .
C4 N6 1.307(6) .
C4 N4 1.366(6) .
C4 H4 0.9300 .
C5 N7 1.312(7) .
C5 N8 1.345(7) .
C5 H5 0.9300 .
C6 N9 1.333(9) .
C6 N7 1.340(10) .
C6 H6 0.9300 .
C7 C12 1.384(6) .
C7 C8 1.389(6) .
C7 N2 1.425(6) .
C8 C9 1.379(7) .
C8 H8 0.9300 .
C9 C10 1.396(7) .
C9 H9 0.9300 .
C10 C11 1.383(6) .
C10 N10 1.421(6) .
C11 C12 1.377(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.377(6) .
C13 C14 1.389(6) .
C13 N5 1.437(6) .
C14 C15 1.370(6) .
C14 H14 0.9300 .
C15 C16 1.396(6) .
C15 H15 0.9300 .
C16 C17 1.386(6) .
C16 N10 1.440(6) .
C17 C18 1.370(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C24 1.372(7) .
C19 C20 1.380(7) .
C19 N8 1.420(6) .
C20 C21 1.379(7) .
C20 H20 0.9300 .
C21 C22 1.392(6) .
C21 H21 0.9300 .
C22 C23 1.398(7) .
C22 N10 1.405(6) .
C23 C24 1.381(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O2 1.214(6) .
C25 O1 1.279(6) .
C25 C27 1.522(7) .
C26 O4 1.240(6) .
C26 O3 1.281(6) .
C26 C33 1.503(7) .
C27 C32 1.370(7) .
C27 C28 1.383(7) .
C28 C29 1.398(7) .
C28 H28 0.9300 .
C29 C30 1.393(7) .
C29 H29 0.9300 .
C30 C31 1.387(7) .
C30 C43 1.499(7) .
C31 C32 1.396(7) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C38 1.391(7) .
C33 C34 1.394(7) .
C34 C35 1.380(7) .
C34 H34 0.9300 .
C35 C36 1.399(7) .
C35 H35 0.9300 .
C36 C37 1.391(7) .
C36 C39 1.491(6) .
C37 C38 1.387(7) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C44 1.390(7) .
C39 C40 1.395(7) .
C40 C41 1.389(7) .
C40 H40 0.9300 .
C41 C42 1.381(8) .
C41 H41 0.9300 .
C42 C43 1.382(7) .
C42 H42 0.9300 .
C43 C44 1.390(7) .
C44 H44 0.9300 .
C45 N11 1.248(10) .
C45 O5 1.310(12) .
C45 C46 1.546(12) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 N11 1.446(9) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 N11 1.460(10) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
N2 N3 1.366(5) .
N4 ZN1 2.034(4) 2_564
N5 N6 1.376(5) .
N8 N9 1.350(6) .
O3 ZN1 1.957(3) 3_845
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_4
C12 C7 C8 C9 -1.0(7) .
N2 C7 C8 C9 178.4(4) .
C7 C8 C9 C10 -0.8(7) .
C8 C9 C10 C11 2.2(7) .
C8 C9 C10 N10 -175.3(4) .
C9 C10 C11 C12 -1.8(7) .
N10 C10 C11 C12 175.6(4) .
C10 C11 C12 C7 0.0(7) .
C8 C7 C12 C11 1.4(7) .
N2 C7 C12 C11 -178.0(4) .
C18 C13 C14 C15 -3.2(7) .
N5 C13 C14 C15 174.6(4) .
C13 C14 C15 C16 2.5(7) .
C14 C15 C16 C17 0.4(7) .
C14 C15 C16 N10 -176.1(4) .
C15 C16 C17 C18 -2.6(7) .
N10 C16 C17 C18 173.9(4) .
C16 C17 C18 C13 1.9(7) .
C14 C13 C18 C17 1.1(7) .
N5 C13 C18 C17 -176.7(4) .
C24 C19 C20 C21 -1.0(7) .
N8 C19 C20 C21 178.9(4) .
C19 C20 C21 C22 -2.9(7) .
C20 C21 C22 C23 4.6(7) .
C20 C21 C22 N10 -176.0(4) .
C21 C22 C23 C24 -2.5(6) .
N10 C22 C23 C24 178.1(4) .
C20 C19 C24 C23 3.0(7) .
N8 C19 C24 C23 -176.9(4) .
C22 C23 C24 C19 -1.2(7) .
O2 C25 C27 C32 -20.3(7) .
O1 C25 C27 C32 161.8(5) .
O2 C25 C27 C28 155.6(5) .
O1 C25 C27 C28 -22.4(6) .
C32 C27 C28 C29 -2.8(7) .
C25 C27 C28 C29 -178.7(4) .
C27 C28 C29 C30 0.8(7) .
C28 C29 C30 C31 1.7(7) .
C28 C29 C30 C43 -178.8(4) .
C29 C30 C31 C32 -2.2(8) .
C43 C30 C31 C32 178.3(5) .
C28 C27 C32 C31 2.2(8) .
C25 C27 C32 C31 178.2(5) .
C30 C31 C32 C27 0.3(8) .
O4 C26 C33 C38 176.1(5) .
O3 C26 C33 C38 -2.9(7) .
O4 C26 C33 C34 -4.6(7) .
O3 C26 C33 C34 176.3(4) .
C38 C33 C34 C35 -2.2(7) .
C26 C33 C34 C35 178.5(4) .
C33 C34 C35 C36 -0.9(8) .
C34 C35 C36 C37 2.6(7) .
C34 C35 C36 C39 -175.0(4) .
C35 C36 C37 C38 -1.2(7) .
C39 C36 C37 C38 176.3(4) .
C36 C37 C38 C33 -1.9(8) .
C34 C33 C38 C37 3.5(7) .
C26 C33 C38 C37 -177.1(4) .
C37 C36 C39 C44 24.0(7) .
C35 C36 C39 C44 -158.6(5) .
C37 C36 C39 C40 -152.0(5) .
C35 C36 C39 C40 25.5(7) .
C44 C39 C40 C41 -1.4(7) .
C36 C39 C40 C41 174.7(5) .
C39 C40 C41 C42 1.2(8) .
C40 C41 C42 C43 -0.9(8) .
C41 C42 C43 C44 1.0(7) .
C41 C42 C43 C30 -178.9(5) .
C31 C30 C43 C42 41.7(7) .
C29 C30 C43 C42 -137.8(5) .
C31 C30 C43 C44 -138.2(5) .
C29 C30 C43 C44 42.3(7) .
C40 C39 C44 C43 1.5(7) .
C36 C39 C44 C43 -174.6(4) .
C42 C43 C44 C39 -1.3(7) .
C30 C43 C44 C39 178.6(4) .
N2 C1 N1 C2 -0.4(5) .
N2 C1 N1 ZN1 174.3(3) .
N3 C2 N1 C1 0.7(5) .
N3 C2 N1 ZN1 -173.8(3) .
N1 C1 N2 N3 0.0(5) .
N1 C1 N2 C7 -174.8(4) .
C12 C7 N2 C1 -29.2(7) .
C8 C7 N2 C1 151.4(5) .
C12 C7 N2 N3 156.4(4) .
C8 C7 N2 N3 -22.9(6) .
N1 C2 N3 N2 -0.7(5) .
C1 N2 N3 C2 0.4(5) .
C7 N2 N3 C2 175.7(4) .
N5 C3 N4 C4 -0.3(5) .
N5 C3 N4 ZN1 -171.9(3) 2_564
N6 C4 N4 C3 -0.4(6) .
N6 C4 N4 ZN1 171.8(3) 2_564
N4 C3 N5 N6 0.8(5) .
N4 C3 N5 C13 173.5(4) .
C18 C13 N5 C3 -15.3(7) .
C14 C13 N5 C3 166.8(5) .
C18 C13 N5 N6 156.7(4) .
C14 C13 N5 N6 -21.1(6) .
N4 C4 N6 N5 0.9(5) .
C3 N5 N6 C4 -1.0(5) .
C13 N5 N6 C4 -174.5(4) .
N8 C5 N7 C6 0.3(7) .
N9 C6 N7 C5 -0.8(8) .
N7 C5 N8 N9 0.2(7) .
N7 C5 N8 C19 177.5(5) .
C24 C19 N8 C5 37.7(7) .
C20 C19 N8 C5 -142.2(5) .
C24 C19 N8 N9 -145.3(5) .
C20 C19 N8 N9 34.8(7) .
N7 C6 N9 N8 0.9(8) .
C5 N8 N9 C6 -0.6(6) .
C19 N8 N9 C6 -178.1(5) .
C21 C22 N10 C10 47.7(6) .
C23 C22 N10 C10 -132.9(4) .
C21 C22 N10 C16 -155.4(4) .
C23 C22 N10 C16 24.0(6) .
C11 C10 N10 C22 22.2(6) .
C9 C10 N10 C22 -160.4(4) .
C11 C10 N10 C16 -134.7(5) .
C9 C10 N10 C16 42.7(6) .
C17 C16 N10 C22 -114.9(5) .
C15 C16 N10 C22 61.5(6) .
C17 C16 N10 C10 42.8(6) .
C15 C16 N10 C10 -140.7(4) .
O5 C45 N11 C47 -179.7(8) .
C46 C45 N11 C47 0.8(12) .
O5 C45 N11 C48 -2.2(12) .
C46 C45 N11 C48 178.3(7) .
O2 C25 O1 ZN1 -3.9(8) .
C27 C25 O1 ZN1 174.0(3) .
O4 C26 O3 ZN1 -8.7(6) 3_845
C33 C26 O3 ZN1 170.3(3) 3_845
