#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:13:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 180066 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/12/7051270.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_7051270
loop_
_publ_author_name
'Greener, Bryan'
'Foxon, Simon P.'
'Walton, Paul H.'
_publ_section_title
;
 Syntheses and structures of a range of metal complexes with the ligand
 cis,cis-1,3,5-(E,E)-tris(phenylpropenylideneamino)cyclohexane
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              269
_journal_paper_doi               10.1039/b000441n
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety
'C33 H33 Cd N3 2+, N O3 1-, C24 H20 B 1-, 2(C H4 O)'
_chemical_formula_sum            'C59 H61 B Cd N4 O5'
_chemical_formula_weight         1029.33
_chemical_melting_point          424.2(3)
_chemical_name_common            '[Cd(Ph-protach)(NO3)(CH3OH)]BPh4, (4)'
_chemical_name_systematic
; 
cis,cis-1,3,5-(E,E)-tri(phenyl-propenylideneamino)cyclohexane
cadmium(II) nitrate tetraphenylborate, (4) 
{tri(phenyl-propenylideneamino)cyclohexane = (Ph-protach)} 
;
_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                99.861(19)
_cell_angle_beta                 105.154(17)
_cell_angle_gamma                76.486(15)
_cell_formula_units_Z            2
_cell_length_a                   15.642(3)
_cell_length_b                   17.746(4)
_cell_length_c                   10.348(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(2)
_cell_volume                     2677.1(11)
_computing_cell_refinement       'AFC/MSC (Diffractometer Control)'
_computing_data_collection       'AFC/MSC (Diffractometer Control)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    teXsan
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Rigaku Corporation, 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9800
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.50
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        3.3279
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.8377
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9427
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0323
_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)+(0.0436P)²+1.2060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                7595
_reflns_number_total             9427
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b000441n.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '424-424.5 K' was changed to
'424.2(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        2677.1(10)
_cod_database_code               7051270
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.231712(14) 0.243041(13) 0.32522(2) 0.05246(8) Uani 1 1 d . . .
O1 O 0.29224(17) 0.23313(15) 0.1372(2) 0.0769(6) Uani 1 1 d . . .
O2 O 0.3488(2) 0.32229(17) 0.0902(3) 0.1005(9) Uani 1 1 d . . .
O3 O 0.30299(16) 0.33694(15) 0.2738(2) 0.0769(6) Uani 1 1 d . . .
O4 O 0.38508(14) 0.19123(14) 0.4311(2) 0.0726(6) Uani 1 1 d D . .
H4 H 0.4261(10) 0.2038(3) 0.4125(5) 0.087 Uiso 1 1 d RD . .
O5A O 0.5128(10) 0.1916(6) 0.295(3) 0.154(9) Uani 0.394(17) 1 d PD A 1
H5A H 0.4623 0.2141 0.3044 0.230 Uiso 0.394(17) 1 calc PR A 1
C59A C 0.5628(4) 0.2428(5) 0.3071(7) 0.174(3) Uani 0.394(17) 1 d PD A 1
H59A H 0.5250 0.2918 0.2839 0.261 Uiso 0.394(17) 1 calc PR A 1
H59B H 0.6034 0.2250 0.2480 0.261 Uiso 0.394(17) 1 calc PR A 1
H59C H 0.5970 0.2492 0.3986 0.261 Uiso 0.394(17) 1 calc PR A 1
O5B O 0.5403(4) 0.2251(6) 0.4089(10) 0.115(4) Uani 0.606(17) 1 d PD A 2
H5B H 0.5835 0.2234 0.4742 0.172 Uiso 0.606(17) 1 calc PR A 2
C59B C 0.5628(4) 0.2428(5) 0.3071(7) 0.174(3) Uani 0.606(17) 1 d PD A 2
H59D H 0.6165 0.2070 0.2915 0.261 Uiso 0.606(17) 1 calc PR A 2
H59E H 0.5740 0.2949 0.3265 0.261 Uiso 0.606(17) 1 calc PR A 2
H59F H 0.5145 0.2395 0.2283 0.261 Uiso 0.606(17) 1 calc PR A 2
N1 N 0.19618(16) 0.28414(14) 0.5286(2) 0.0544(6) Uani 1 1 d . . .
N2 N 0.07801(15) 0.29370(14) 0.2393(3) 0.0567(6) Uani 1 1 d . . .
N3 N 0.18909(16) 0.12868(14) 0.3187(2) 0.0539(6) Uani 1 1 d . . .
N4 N 0.31636(16) 0.29621(16) 0.1698(3) 0.0584(6) Uani 1 1 d . . .
C1 C 0.1145(2) 0.26069(18) 0.5433(3) 0.0590(7) Uani 1 1 d . . .
H1 H 0.1088 0.2776 0.6365 0.071 Uiso 1 1 calc R . .
C2 C 0.1230(2) 0.17221(18) 0.5188(3) 0.0618(8) Uani 1 1 d . . .
H2A H 0.0800 0.1588 0.5594 0.074 Uiso 1 1 calc R . .
H2B H 0.1830 0.1485 0.5659 0.074 Uiso 1 1 calc R . .
C3 C 0.1077(2) 0.13544(18) 0.3717(3) 0.0590(7) Uani 1 1 d . . .
H3 H 0.0978 0.0826 0.3689 0.071 Uiso 1 1 calc R . .
C4 C 0.0243(2) 0.1805(2) 0.2820(4) 0.0670(8) Uani 1 1 d . . .
H4A H 0.0254 0.1617 0.1886 0.080 Uiso 1 1 calc R . .
H4B H -0.0290 0.1686 0.2985 0.080 Uiso 1 1 calc R . .
C5 C 0.01518(19) 0.26880(19) 0.3011(3) 0.0615(8) Uani 1 1 d . . .
H5 H -0.0466 0.2915 0.2560 0.074 Uiso 1 1 calc R . .
C6 C 0.0297(2) 0.3018(2) 0.4507(3) 0.0643(8) Uani 1 1 d . . .
H6A H 0.0325 0.3565 0.4584 0.077 Uiso 1 1 calc R . .
H6B H -0.0225 0.2991 0.4824 0.077 Uiso 1 1 calc R . .
C7 C 0.2393(2) 0.32496(18) 0.6276(3) 0.0613(8) Uani 1 1 d . . .
H7 H 0.2202 0.3357 0.7079 0.074 Uiso 1 1 calc R . .
C8 C 0.3160(2) 0.35514(18) 0.6214(3) 0.0618(8) Uani 1 1 d . . .
H8 H 0.3375 0.3419 0.5432 0.074 Uiso 1 1 calc R . .
C9 C 0.3571(2) 0.40079(19) 0.7217(3) 0.0663(8) Uani 1 1 d . . .
H9 H 0.3358 0.4111 0.8002 0.080 Uiso 1 1 calc R . .
C10 C 0.4322(2) 0.43653(19) 0.7224(3) 0.0646(8) Uani 1 1 d . . .
C11 C 0.4864(2) 0.4106(2) 0.6300(4) 0.0786(10) Uani 1 1 d . . .
H11 H 0.4748 0.3689 0.5648 0.094 Uiso 1 1 calc R . .
C12 C 0.5567(3) 0.4455(3) 0.6331(4) 0.0924(12) Uani 1 1 d . . .
H12 H 0.5929 0.4268 0.5715 0.111 Uiso 1 1 calc R . .
C13 C 0.5735(3) 0.5081(3) 0.7273(5) 0.0950(13) Uani 1 1 d . . .
H13 H 0.6204 0.5324 0.7284 0.114 Uiso 1 1 calc R . .
C14 C 0.5215(3) 0.5346(2) 0.8193(5) 0.0989(13) Uani 1 1 d . . .
H14 H 0.5333 0.5769 0.8833 0.119 Uiso 1 1 calc R . .
C15 C 0.4517(3) 0.4994(2) 0.8182(4) 0.0861(11) Uani 1 1 d . . .
H15 H 0.4171 0.5178 0.8820 0.103 Uiso 1 1 calc R . .
C16 C 0.0434(2) 0.33199(18) 0.1376(3) 0.0591(7) Uani 1 1 d . . .
H16 H -0.0181 0.3359 0.0996 0.071 Uiso 1 1 calc R . .
C17 C 0.0938(2) 0.36932(17) 0.0784(3) 0.0579(7) Uani 1 1 d . . .
H17 H 0.1542 0.3690 0.1199 0.069 Uiso 1 1 calc R . .
C18 C 0.0581(2) 0.40415(17) -0.0324(3) 0.0592(7) Uani 1 1 d . . .
H18 H -0.0005 0.3990 -0.0771 0.071 Uiso 1 1 calc R . .
C19 C 0.1016(2) 0.44998(17) -0.0919(3) 0.0590(7) Uani 1 1 d . . .
C20 C 0.0653(3) 0.4665(2) -0.2242(4) 0.0773(10) Uani 1 1 d . . .
H20 H 0.0154 0.4465 -0.2757 0.093 Uiso 1 1 calc R . .
C21 C 0.1034(4) 0.5128(3) -0.2793(5) 0.0972(14) Uani 1 1 d . . .
H21 H 0.0807 0.5218 -0.3690 0.117 Uiso 1 1 calc R . .
C22 C 0.1742(4) 0.5455(2) -0.2025(6) 0.1032(15) Uani 1 1 d . . .
H22 H 0.1977 0.5783 -0.2390 0.124 Uiso 1 1 calc R . .
C23 C 0.2105(3) 0.5299(2) -0.0718(5) 0.0915(12) Uani 1 1 d . . .
H23 H 0.2586 0.5520 -0.0197 0.110 Uiso 1 1 calc R . .
C24 C 0.1755(2) 0.4814(2) -0.0180(4) 0.0711(9) Uani 1 1 d . . .
H24 H 0.2019 0.4694 0.0695 0.085 Uiso 1 1 calc R . .
C25 C 0.2248(2) 0.06095(19) 0.2713(3) 0.0597(7) Uani 1 1 d . . .
H25 H 0.1955 0.0202 0.2661 0.072 Uiso 1 1 calc R . .
C26 C 0.3073(2) 0.04298(18) 0.2251(3) 0.0596(7) Uani 1 1 d . . .
H26 H 0.3352 0.0835 0.2228 0.072 Uiso 1 1 calc R . .
C27 C 0.3450(2) -0.02996(19) 0.1856(3) 0.0651(8) Uani 1 1 d . . .
H27 H 0.3108 -0.0677 0.1776 0.078 Uiso 1 1 calc R . .
C28 C 0.4331(2) -0.0576(2) 0.1536(3) 0.0673(8) Uani 1 1 d . . .
C29 C 0.4944(3) -0.0093(3) 0.1713(4) 0.0837(11) Uani 1 1 d . . .
H29 H 0.4795 0.0431 0.2042 0.100 Uiso 1 1 calc R . .
C30 C 0.5772(3) -0.0387(4) 0.1403(4) 0.1083(15) Uani 1 1 d . . .
H30 H 0.6173 -0.0058 0.1500 0.130 Uiso 1 1 calc R . .
C31 C 0.6008(4) -0.1157(5) 0.0957(5) 0.133(2) Uani 1 1 d . . .
H31 H 0.6576 -0.1352 0.0774 0.160 Uiso 1 1 calc R . .
C32 C 0.5425(4) -0.1638(4) 0.0778(5) 0.131(2) Uani 1 1 d . . .
H32 H 0.5588 -0.2161 0.0459 0.157 Uiso 1 1 calc R . .
C33 C 0.4579(3) -0.1356(2) 0.1066(4) 0.0966(13) Uani 1 1 d . . .
H33 H 0.4180 -0.1691 0.0944 0.116 Uiso 1 1 calc R . .
C34 C -0.0471(2) 0.17036(17) -0.2004(3) 0.0546(7) Uani 1 1 d . . .
C35 C 0.0220(2) 0.2110(2) -0.1827(3) 0.0605(7) Uani 1 1 d . . .
H35 H 0.0078 0.2599 -0.2130 0.073 Uiso 1 1 calc R . .
C36 C 0.1109(2) 0.1820(2) -0.1220(3) 0.0739(9) Uani 1 1 d . . .
H36 H 0.1547 0.2116 -0.1111 0.089 Uiso 1 1 calc R . .
C37 C 0.1349(3) 0.1098(3) -0.0778(3) 0.0849(12) Uani 1 1 d . . .
H37 H 0.1948 0.0896 -0.0387 0.102 Uiso 1 1 calc R . .
C38 C 0.0693(3) 0.0681(2) -0.0920(4) 0.0871(11) Uani 1 1 d . . .
H38 H 0.0845 0.0196 -0.0602 0.105 Uiso 1 1 calc R . .
C39 C -0.0190(2) 0.0969(2) -0.1529(4) 0.0761(9) Uani 1 1 d . . .
H39 H -0.0619 0.0665 -0.1631 0.091 Uiso 1 1 calc R . .
C40 C -0.1870(2) 0.13235(17) -0.3876(3) 0.0598(8) Uani 1 1 d . . .
C41 C -0.1288(3) 0.0884(2) -0.4673(4) 0.0788(10) Uani 1 1 d . . .
H41 H -0.0701 0.0969 -0.4477 0.095 Uiso 1 1 calc R . .
C42 C -0.1537(4) 0.0332(2) -0.5733(4) 0.1023(15) Uani 1 1 d . . .
H42 H -0.1125 0.0064 -0.6240 0.123 Uiso 1 1 calc R . .
C43 C -0.2379(4) 0.0182(3) -0.6034(5) 0.1164(19) Uani 1 1 d . . .
H43 H -0.2549 -0.0189 -0.6750 0.140 Uiso 1 1 calc R . .
C44 C -0.2981(3) 0.0579(3) -0.5279(5) 0.1009(15) Uani 1 1 d . . .
H44 H -0.3558 0.0469 -0.5474 0.121 Uiso 1 1 calc R . .
C45 C -0.2731(2) 0.1155(2) -0.4204(4) 0.0741(9) Uani 1 1 d . . .
H45 H -0.3150 0.1426 -0.3710 0.089 Uiso 1 1 calc R . .
C46 C -0.16990(18) 0.28047(17) -0.3485(3) 0.0505(6) Uani 1 1 d . . .
C47 C -0.2012(2) 0.28192(19) -0.4867(3) 0.0596(7) Uani 1 1 d . . .
H47 H -0.2085 0.2352 -0.5409 0.072 Uiso 1 1 calc R . .
C48 C -0.2221(2) 0.3494(2) -0.5477(3) 0.0735(9) Uani 1 1 d . . .
H48 H -0.2439 0.3474 -0.6407 0.088 Uiso 1 1 calc R . .
C49 C -0.2110(2) 0.4193(2) -0.4725(4) 0.0733(9) Uani 1 1 d . . .
H49 H -0.2249 0.4648 -0.5135 0.088 Uiso 1 1 calc R . .
C50 C -0.1789(2) 0.42102(19) -0.3352(4) 0.0706(9) Uani 1 1 d . . .
H50 H -0.1702 0.4678 -0.2826 0.085 Uiso 1 1 calc R . .
C51 C -0.1597(2) 0.35298(18) -0.2754(3) 0.0615(8) Uani 1 1 d . . .
H51 H -0.1389 0.3557 -0.1823 0.074 Uiso 1 1 calc R . .
C52 C -0.2152(2) 0.22808(18) -0.1560(3) 0.0560(7) Uani 1 1 d . . .
C53 C -0.2995(2) 0.2774(2) -0.1808(3) 0.0707(9) Uani 1 1 d . . .
H53 H -0.3231 0.2924 -0.2669 0.085 Uiso 1 1 calc R . .
C54 C -0.3507(3) 0.3057(2) -0.0850(4) 0.0826(10) Uani 1 1 d . . .
H54 H -0.4064 0.3391 -0.1072 0.099 Uiso 1 1 calc R . .
C55 C -0.3183(3) 0.2841(3) 0.0419(4) 0.0895(12) Uani 1 1 d . . .
H55 H -0.3514 0.3031 0.1074 0.107 Uiso 1 1 calc R . .
C56 C -0.2371(3) 0.2344(3) 0.0715(4) 0.0921(12) Uani 1 1 d . . .
H56 H -0.2153 0.2185 0.1573 0.110 Uiso 1 1 calc R . .
C57 C -0.1862(2) 0.2068(2) -0.0257(3) 0.0786(10) Uani 1 1 d . . .
H57 H -0.1308 0.1731 -0.0025 0.094 Uiso 1 1 calc R . .
C58 C 0.4172(3) 0.1451(3) 0.5394(5) 0.1144(16) Uani 1 1 d . . .
H58A H 0.4527 0.1726 0.6146 0.172 Uiso 1 1 calc R . .
H58B H 0.4540 0.0967 0.5116 0.172 Uiso 1 1 calc R . .
H58C H 0.3669 0.1348 0.5654 0.172 Uiso 1 1 calc R . .
B1 B -0.1538(2) 0.2020(2) -0.2719(3) 0.0548(8) 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
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 -4 3
4 -3 -1
-3 -6 2
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
_geom_angle_publ_flag
N3 Cd1 N1 90.06(9) . . ?
N3 Cd1 O1 107.17(9) . . ?
N1 Cd1 O1 162.05(9) . . ?
N3 Cd1 N2 86.31(9) . . ?
N1 Cd1 N2 83.83(9) . . ?
O1 Cd1 N2 101.91(9) . . ?
N3 Cd1 O4 92.10(9) . . ?
N1 Cd1 O4 91.42(8) . . ?
O1 Cd1 O4 83.10(9) . . ?
N2 Cd1 O4 174.99(8) . . ?
N3 Cd1 O3 159.91(9) . . ?
N1 Cd1 O3 108.96(9) . . ?
O1 Cd1 O3 53.38(9) . . ?
N2 Cd1 O3 101.74(9) . . ?
O4 Cd1 O3 81.30(8) . . ?
N4 O1 Cd1 94.54(18) . . ?
N4 O3 Cd1 91.52(17) . . ?
C58 O4 Cd1 128.3(2) . . ?
C7 N1 C1 119.0(2) . . ?
C7 N1 Cd1 126.1(2) . . ?
C1 N1 Cd1 114.88(18) . . ?
C16 N2 C5 117.5(2) . . ?
C16 N2 Cd1 127.5(2) . . ?
C5 N2 Cd1 114.52(18) . . ?
C25 N3 C3 117.4(2) . . ?
C25 N3 Cd1 127.6(2) . . ?
C3 N3 Cd1 114.93(18) . . ?
O3 N4 O1 120.6(3) . . ?
O3 N4 O2 119.5(3) . . ?
O1 N4 O2 119.7(3) . . ?
N1 C1 C2 111.6(2) . . ?
N1 C1 C6 110.7(2) . . ?
C2 C1 C6 111.4(3) . . ?
C1 C2 C3 116.6(3) . . ?
N3 C3 C4 110.4(2) . . ?
N3 C3 C2 110.6(2) . . ?
C4 C3 C2 112.2(3) . . ?
C5 C4 C3 115.7(3) . . ?
N2 C5 C4 112.2(2) . . ?
N2 C5 C6 109.6(2) . . ?
C4 C5 C6 111.7(3) . . ?
C1 C6 C5 115.3(3) . . ?
N1 C7 C8 123.6(3) . . ?
C9 C8 C7 123.2(3) . . ?
C8 C9 C10 126.9(3) . . ?
C11 C10 C15 117.6(3) . . ?
C11 C10 C9 122.7(3) . . ?
C15 C10 C9 119.8(3) . . ?
C12 C11 C10 121.3(4) . . ?
C13 C12 C11 119.9(4) . . ?
C14 C13 C12 120.0(4) . . ?
C13 C14 C15 120.5(4) . . ?
C14 C15 C10 120.7(4) . . ?
N2 C16 C17 124.0(3) . . ?
C18 C17 C16 123.1(3) . . ?
C17 C18 C19 126.6(3) . . ?
C24 C19 C20 118.3(3) . . ?
C24 C19 C18 122.0(3) . . ?
C20 C19 C18 119.6(3) . . ?
C21 C20 C19 120.0(4) . . ?
C22 C21 C20 120.5(4) . . ?
C21 C22 C23 120.0(4) . . ?
C22 C23 C24 119.9(4) . . ?
C23 C24 C19 121.2(4) . . ?
N3 C25 C26 124.7(3) . . ?
C27 C26 C25 122.0(3) . . ?
C26 C27 C28 127.8(3) . . ?
C33 C28 C29 118.5(4) . . ?
C33 C28 C27 118.9(4) . . ?
C29 C28 C27 122.5(3) . . ?
C30 C29 C28 120.1(4) . . ?
C31 C30 C29 120.6(5) . . ?
C32 C31 C30 120.3(5) . . ?
C31 C32 C33 120.4(5) . . ?
C28 C33 C32 120.0(5) . . ?
C35 C34 C39 114.5(3) . . ?
C35 C34 B1 124.9(3) . . ?
C39 C34 B1 120.6(3) . . ?
C36 C35 C34 122.9(3) . . ?
C37 C36 C35 120.3(4) . . ?
C38 C37 C36 118.9(3) . . ?
C37 C38 C39 120.7(4) . . ?
C38 C39 C34 122.7(4) . . ?
C45 C40 C41 115.2(3) . . ?
C45 C40 B1 124.6(3) . . ?
C41 C40 B1 120.1(3) . . ?
C42 C41 C40 123.7(4) . . ?
C43 C42 C41 120.0(5) . . ?
C42 C43 C44 119.7(4) . . ?
C43 C44 C45 120.4(4) . . ?
C40 C45 C44 121.1(4) . . ?
C47 C46 C51 114.5(3) . . ?
C47 C46 B1 123.9(3) . . ?
C51 C46 B1 121.4(2) . . ?
C48 C47 C46 123.1(3) . . ?
C49 C48 C47 120.5(3) . . ?
C48 C49 C50 118.8(3) . . ?
C49 C50 C51 120.0(3) . . ?
C50 C51 C46 123.1(3) . . ?
C53 C52 C57 114.1(3) . . ?
C53 C52 B1 121.6(3) . . ?
C57 C52 B1 124.2(3) . . ?
C52 C53 C54 124.1(3) . . ?
C55 C54 C53 119.4(4) . . ?
C56 C55 C54 119.2(4) . . ?
C55 C56 C57 120.7(4) . . ?
C52 C57 C56 122.5(4) . . ?
C40 B1 C34 107.4(3) . . ?
C40 B1 C46 107.2(2) . . ?
C34 B1 C46 113.1(2) . . ?
C40 B1 C52 113.2(2) . . ?
C34 B1 C52 110.3(2) . . ?
C46 B1 C52 105.7(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.265(2) . ?
Cd1 N1 2.273(2) . ?
Cd1 O1 2.341(2) . ?
Cd1 N2 2.351(2) . ?
Cd1 O4 2.396(2) . ?
Cd1 O3 2.405(2) . ?
O1 N4 1.229(3) . ?
O2 N4 1.268(3) . ?
O3 N4 1.227(3) . ?
O4 C58 1.416(5) . ?
O5A C59A 1.301(12) . ?
N1 C7 1.282(4) . ?
N1 C1 1.484(3) . ?
N2 C16 1.280(4) . ?
N2 C5 1.483(4) . ?
N3 C25 1.275(4) . ?
N3 C3 1.486(4) . ?
C1 C2 1.527(4) . ?
C1 C6 1.527(4) . ?
C2 C3 1.531(4) . ?
C3 C4 1.528(4) . ?
C4 C5 1.522(4) . ?
C5 C6 1.536(5) . ?
C7 C8 1.442(4) . ?
C8 C9 1.325(4) . ?
C9 C10 1.458(4) . ?
C10 C11 1.391(5) . ?
C10 C15 1.394(5) . ?
C11 C12 1.373(5) . ?
C12 C13 1.373(6) . ?
C13 C14 1.365(6) . ?
C14 C15 1.376(6) . ?
C16 C17 1.439(4) . ?
C17 C18 1.325(4) . ?
C18 C19 1.466(4) . ?
C19 C24 1.387(5) . ?
C19 C20 1.392(4) . ?
C20 C21 1.387(6) . ?
C21 C22 1.371(7) . ?
C22 C23 1.372(6) . ?
C23 C24 1.376(5) . ?
C25 C26 1.439(4) . ?
C26 C27 1.333(4) . ?
C27 C28 1.456(5) . ?
C28 C33 1.385(5) . ?
C28 C29 1.388(5) . ?
C29 C30 1.377(6) . ?
C30 C31 1.361(8) . ?
C31 C32 1.348(8) . ?
C32 C33 1.391(7) . ?
C34 C35 1.393(4) . ?
C34 C39 1.404(4) . ?
C34 B1 1.645(4) . ?
C35 C36 1.384(5) . ?
C36 C37 1.370(5) . ?
C37 C38 1.364(6) . ?
C38 C39 1.376(5) . ?
C40 C45 1.391(5) . ?
C40 C41 1.399(5) . ?
C40 B1 1.642(4) . ?
C41 C42 1.378(5) . ?
C42 C43 1.350(7) . ?
C43 C44 1.372(7) . ?
C44 C45 1.416(5) . ?
C46 C47 1.389(4) . ?
C46 C51 1.397(4) . ?
C46 B1 1.656(4) . ?
C47 C48 1.382(4) . ?
C48 C49 1.368(5) . ?
C49 C50 1.374(5) . ?
C50 C51 1.386(4) . ?
C52 C53 1.389(5) . ?
C52 C57 1.393(4) . ?
C52 B1 1.667(5) . ?
C53 C54 1.390(5) . ?
C54 C55 1.365(5) . ?
C55 C56 1.361(6) . ?
C56 C57 1.398(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O5B 0.80 1.92 2.708(6) 166.1 .
O4 H4 O5A 0.80 2.00 2.732(11) 151.1 .
O5A H5A O4 0.82 2.14 2.732(11) 128.9 .
O5A H5A N4 0.82 2.60 3.262(18) 139.0 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cd1 O1 N4 -174.40(17) . . . . ?
N1 Cd1 O1 N4 -11.3(4) . . . . ?
N2 Cd1 O1 N4 95.81(18) . . . . ?
O4 Cd1 O1 N4 -84.33(18) . . . . ?
O3 Cd1 O1 N4 -0.07(16) . . . . ?
N3 Cd1 O3 N4 16.0(3) . . . . ?
N1 Cd1 O3 N4 176.41(17) . . . . ?
O1 Cd1 O3 N4 0.07(16) . . . . ?
N2 Cd1 O3 N4 -96.14(18) . . . . ?
O4 Cd1 O3 N4 87.90(18) . . . . ?
N3 Cd1 O4 C58 -44.4(4) . . . . ?
N1 Cd1 O4 C58 45.7(4) . . . . ?
O1 Cd1 O4 C58 -151.5(4) . . . . ?
N2 Cd1 O4 C58 26.9(11) . . . . ?
O3 Cd1 O4 C58 154.6(4) . . . . ?
N3 Cd1 N1 C7 142.8(3) . . . . ?
O1 Cd1 N1 C7 -21.1(4) . . . . ?
N2 Cd1 N1 C7 -131.0(3) . . . . ?
O4 Cd1 N1 C7 50.7(3) . . . . ?
O3 Cd1 N1 C7 -30.6(3) . . . . ?
N3 Cd1 N1 C1 -37.7(2) . . . . ?
O1 Cd1 N1 C1 158.4(3) . . . . ?
N2 Cd1 N1 C1 48.54(19) . . . . ?
O4 Cd1 N1 C1 -129.84(19) . . . . ?
O3 Cd1 N1 C1 148.87(19) . . . . ?
N3 Cd1 N2 C16 -129.5(3) . . . . ?
N1 Cd1 N2 C16 140.0(3) . . . . ?
O1 Cd1 N2 C16 -22.8(3) . . . . ?
O4 Cd1 N2 C16 158.8(8) . . . . ?
O3 Cd1 N2 C16 31.9(3) . . . . ?
N3 Cd1 N2 C5 42.0(2) . . . . ?
N1 Cd1 N2 C5 -48.4(2) . . . . ?
O1 Cd1 N2 C5 148.8(2) . . . . ?
O4 Cd1 N2 C5 -29.6(10) . . . . ?
O3 Cd1 N2 C5 -156.6(2) . . . . ?
N1 Cd1 N3 C25 -143.7(3) . . . . ?
O1 Cd1 N3 C25 31.1(3) . . . . ?
N2 Cd1 N3 C25 132.5(3) . . . . ?
O4 Cd1 N3 C25 -52.3(3) . . . . ?
O3 Cd1 N3 C25 17.8(4) . . . . ?
N1 Cd1 N3 C3 38.8(2) . . . . ?
O1 Cd1 N3 C3 -146.36(19) . . . . ?
N2 Cd1 N3 C3 -45.03(19) . . . . ?
O4 Cd1 N3 C3 130.21(19) . . . . ?
O3 Cd1 N3 C3 -159.7(2) . . . . ?
Cd1 O3 N4 O1 -0.1(3) . . . . ?
Cd1 O3 N4 O2 174.3(3) . . . . ?
Cd1 O1 N4 O3 0.1(3) . . . . ?
Cd1 O1 N4 O2 -174.3(3) . . . . ?
C7 N1 C1 C2 -123.0(3) . . . . ?
Cd1 N1 C1 C2 57.4(3) . . . . ?
C7 N1 C1 C6 112.3(3) . . . . ?
Cd1 N1 C1 C6 -67.3(3) . . . . ?
N1 C1 C2 C3 -77.8(3) . . . . ?
C6 C1 C2 C3 46.6(3) . . . . ?
C25 N3 C3 C4 -112.0(3) . . . . ?
Cd1 N3 C3 C4 65.8(3) . . . . ?
C25 N3 C3 C2 123.1(3) . . . . ?
Cd1 N3 C3 C2 -59.1(3) . . . . ?
C1 C2 C3 N3 78.4(3) . . . . ?
C1 C2 C3 C4 -45.4(3) . . . . ?
N3 C3 C4 C5 -78.0(3) . . . . ?
C2 C3 C4 C5 46.0(3) . . . . ?
C16 N2 C5 C4 112.9(3) . . . . ?
Cd1 N2 C5 C4 -59.6(3) . . . . ?
C16 N2 C5 C6 -122.4(3) . . . . ?
Cd1 N2 C5 C6 65.1(3) . . . . ?
C3 C4 C5 N2 75.4(3) . . . . ?
C3 C4 C5 C6 -48.1(3) . . . . ?
N1 C1 C6 C5 76.4(3) . . . . ?
C2 C1 C6 C5 -48.4(3) . . . . ?
N2 C5 C6 C1 -75.4(3) . . . . ?
C4 C5 C6 C1 49.5(3) . . . . ?
C1 N1 C7 C8 -175.9(3) . . . . ?
Cd1 N1 C7 C8 3.6(4) . . . . ?
N1 C7 C8 C9 176.2(3) . . . . ?
C7 C8 C9 C10 -177.2(3) . . . . ?
C8 C9 C10 C11 -17.8(6) . . . . ?
C8 C9 C10 C15 162.0(4) . . . . ?
C15 C10 C11 C12 0.2(6) . . . . ?
C9 C10 C11 C12 180.0(4) . . . . ?
C10 C11 C12 C13 -1.1(6) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?
C12 C13 C14 C15 -0.4(7) . . . . ?
C13 C14 C15 C10 -0.6(7) . . . . ?
C11 C10 C15 C14 0.7(6) . . . . ?
C9 C10 C15 C14 -179.1(4) . . . . ?
C5 N2 C16 C17 171.0(3) . . . . ?
Cd1 N2 C16 C17 -17.6(4) . . . . ?
N2 C16 C17 C18 175.2(3) . . . . ?
C16 C17 C18 C19 173.5(3) . . . . ?
C17 C18 C19 C24 -19.4(5) . . . . ?
C17 C18 C19 C20 164.1(3) . . . . ?
C24 C19 C20 C21 0.5(5) . . . . ?
C18 C19 C20 C21 177.0(3) . . . . ?
C19 C20 C21 C22 -3.0(6) . . . . ?
C20 C21 C22 C23 2.8(6) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C19 -2.5(6) . . . . ?
C20 C19 C24 C23 2.2(5) . . . . ?
C18 C19 C24 C23 -174.2(3) . . . . ?
C3 N3 C25 C26 -175.2(3) . . . . ?
Cd1 N3 C25 C26 7.3(4) . . . . ?
N3 C25 C26 C27 175.0(3) . . . . ?
C25 C26 C27 C28 -171.4(3) . . . . ?
C26 C27 C28 C33 -176.3(3) . . . . ?
C26 C27 C28 C29 5.3(5) . . . . ?
C33 C28 C29 C30 1.1(6) . . . . ?
C27 C28 C29 C30 179.5(3) . . . . ?
C28 C29 C30 C31 -1.8(6) . . . . ?
C29 C30 C31 C32 1.8(8) . . . . ?
C30 C31 C32 C33 -1.0(9) . . . . ?
C29 C28 C33 C32 -0.3(6) . . . . ?
C27 C28 C33 C32 -178.8(4) . . . . ?
C31 C32 C33 C28 0.2(8) . . . . ?
C39 C34 C35 C36 -0.7(4) . . . . ?
B1 C34 C35 C36 -179.9(3) . . . . ?
C34 C35 C36 C37 1.0(5) . . . . ?
C35 C36 C37 C38 -1.4(5) . . . . ?
C36 C37 C38 C39 1.7(6) . . . . ?
C37 C38 C39 C34 -1.5(6) . . . . ?
C35 C34 C39 C38 1.0(5) . . . . ?
B1 C34 C39 C38 -179.8(3) . . . . ?
C45 C40 C41 C42 1.4(5) . . . . ?
B1 C40 C41 C42 -174.8(3) . . . . ?
C40 C41 C42 C43 -1.2(6) . . . . ?
C41 C42 C43 C44 -0.2(7) . . . . ?
C42 C43 C44 C45 1.2(7) . . . . ?
C41 C40 C45 C44 -0.3(5) . . . . ?
B1 C40 C45 C44 175.7(3) . . . . ?
C43 C44 C45 C40 -1.0(6) . . . . ?
C51 C46 C47 C48 -1.0(4) . . . . ?
B1 C46 C47 C48 173.9(3) . . . . ?
C46 C47 C48 C49 1.2(5) . . . . ?
C47 C48 C49 C50 -0.2(5) . . . . ?
C48 C49 C50 C51 -0.8(5) . . . . ?
C49 C50 C51 C46 1.0(5) . . . . ?
C47 C46 C51 C50 -0.1(4) . . . . ?
B1 C46 C51 C50 -175.1(3) . . . . ?
C57 C52 C53 C54 1.7(5) . . . . ?
B1 C52 C53 C54 -175.0(3) . . . . ?
C52 C53 C54 C55 -0.7(6) . . . . ?
C53 C54 C55 C56 -0.9(6) . . . . ?
C54 C55 C56 C57 1.4(7) . . . . ?
C53 C52 C57 C56 -1.2(5) . . . . ?
B1 C52 C57 C56 175.4(3) . . . . ?
C55 C56 C57 C52 -0.3(6) . . . . ?
C45 C40 B1 C34 144.9(3) . . . . ?
C41 C40 B1 C34 -39.3(4) . . . . ?
C45 C40 B1 C46 -93.2(3) . . . . ?
C41 C40 B1 C46 82.5(3) . . . . ?
C45 C40 B1 C52 23.0(4) . . . . ?
C41 C40 B1 C52 -161.3(3) . . . . ?
C35 C34 B1 C40 129.1(3) . . . . ?
C39 C34 B1 C40 -50.0(4) . . . . ?
C35 C34 B1 C46 11.0(4) . . . . ?
C39 C34 B1 C46 -168.2(3) . . . . ?
C35 C34 B1 C52 -107.1(3) . . . . ?
C39 C34 B1 C52 73.7(4) . . . . ?
C47 C46 B1 C40 -3.2(4) . . . . ?
C51 C46 B1 C40 171.4(3) . . . . ?
C47 C46 B1 C34 115.1(3) . . . . ?
C51 C46 B1 C34 -70.4(4) . . . . ?
C47 C46 B1 C52 -124.2(3) . . . . ?
C51 C46 B1 C52 50.3(3) . . . . ?
C53 C52 B1 C40 -79.3(4) . . . . ?
C57 C52 B1 C40 104.3(3) . . . . ?
C53 C52 B1 C34 160.4(3) . . . . ?
C57 C52 B1 C34 -16.0(4) . . . . ?
C53 C52 B1 C46 37.8(4) . . . . ?
C57 C52 B1 C46 -138.6(3) . . . . ?
