#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:53:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179216 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314383.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_4314383
loop_
_publ_author_name
'Eugen Stulz'
'Sonya M. Scott'
'Yiu-Fai Ng'
'Andrew D. Bond'
'Simon J. Teat'
'Scott L. Darling'
'Neil Feeder'
'Jeremy K. M. Sanders'
_publ_contact_author_address
;
   Syydansk Universitet
   Kemisk Institut
   Campusvej 55
   5230 Odense
   DENMARK
;
_publ_contact_author_email       adb@chem.sdu.dk
_publ_contact_author_fax         '+45 6550 2509'
_publ_contact_author_name        'Andrew D. Bond'
_publ_contact_author_phone       '+45 6615 8780'
_publ_section_title
;
 Construction of Multiporphyrin Arrays Using Ruthenium and Rhodium
 Coordination to Phosphines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6564
_journal_page_last               6574
_journal_paper_doi               10.1021/ic034699w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C82 H101 N4 P Zn'
_chemical_formula_sum            'C82 H101 N4 P Zn'
_chemical_formula_weight         1239.01
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   47.5116(12)
_cell_length_b                   47.5116(12)
_cell_length_c                   17.9975(3)
_cell_measurement_reflns_used    24616
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      1.00
_cell_volume                     35183.7(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction
;
   HKL Denzo and Scalepack (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            54285
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11988
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         11038
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          5.198
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1833P)²+182.3705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2656
_refine_ls_wR_factor_ref         0.2969
_reflns_number_gt                7715
_reflns_number_total             11038
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic034699wsi20030625_112930_3.cif
_cod_data_source_block           js0110
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4314383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Zn1 Zn 0.443338(15) 0.464836(16) -0.44062(3) 0.0432(3) Uani 1 1 d . . .
P1 P 0.32719(4) 0.26081(4) -0.73225(8) 0.0442(4) Uani 1 1 d . . .
N1 N 0.47410(11) 0.45687(11) -0.5068(2) 0.0438(11) Uani 1 1 d . . .
N2 N 0.41505(11) 0.45651(11) -0.5332(2) 0.0448(12) Uani 1 1 d . . .
N3 N 0.41645(11) 0.48059(11) -0.3803(2) 0.0462(12) Uani 1 1 d . . .
N4 N 0.47491(11) 0.47969(11) -0.3525(2) 0.0446(12) Uani 1 1 d . . .
C1 C 0.50228(13) 0.45911(13) -0.4824(3) 0.0440(14) Uani 1 1 d . . .
C2 C 0.51545(13) 0.44706(14) -0.5376(3) 0.0449(14) Uani 1 1 d D B .
C3 C 0.49429(14) 0.43578(14) -0.5950(3) 0.0456(14) Uani 1 1 d . . .
C4 C 0.46808(14) 0.44228(13) -0.5761(3) 0.0420(13) Uani 1 1 d . . .
C5 C 0.44041(13) 0.43533(13) -0.6190(3) 0.0421(14) Uani 1 1 d . . .
C6 C 0.41683(14) 0.44340(14) -0.6012(3) 0.0475(15) Uani 1 1 d . . .
C7 C 0.39022(15) 0.44057(16) -0.6488(3) 0.0536(16) Uani 1 1 d . . .
C8 C 0.37306(15) 0.45098(17) -0.6093(3) 0.0569(17) Uani 1 1 d D D .
C9 C 0.38849(14) 0.46087(15) -0.5356(3) 0.0508(15) Uani 1 1 d . . .
C10 C 0.37735(15) 0.47133(16) -0.4788(3) 0.0545(16) Uani 1 1 d . . .
H10A H 0.3586 0.4726 -0.4893 0.065 Uiso 1 1 calc R . .
C11 C 0.38966(15) 0.48050(15) -0.4069(3) 0.0515(15) Uani 1 1 d . . .
C12 C 0.37553(16) 0.49124(16) -0.3508(3) 0.0568(16) Uani 1 1 d D . .
C13 C 0.39469(16) 0.49848(16) -0.2893(3) 0.0539(16) Uani 1 1 d . . .
C14 C 0.42022(14) 0.49101(14) -0.3078(3) 0.0470(15) Uani 1 1 d . . .
C15 C 0.44440(14) 0.49226(14) -0.2599(3) 0.0471(15) Uani 1 1 d . . .
C16 C 0.46990(14) 0.48662(14) -0.2801(3) 0.0483(15) Uani 1 1 d . . .
C17 C 0.49504(15) 0.48732(14) -0.2329(3) 0.0509(15) Uani 1 1 d . . .
C18 C 0.51545(15) 0.48245(15) -0.2772(3) 0.0522(16) Uani 1 1 d D . .
C19 C 0.50249(14) 0.47746(14) -0.3513(3) 0.0467(15) Uani 1 1 d . . .
C20 C 0.51524(14) 0.46958(14) -0.4118(3) 0.0485(15) Uani 1 1 d . . .
H20A H 0.5357 0.4716 -0.4040 0.058 Uiso 1 1 calc R . .
C21 C 0.49815(17) 0.41929(18) -0.6614(4) 0.0651(18) Uani 1 1 d . . .
H21A H 0.5165 0.4160 -0.6540 0.098 Uiso 1 1 calc R . .
H21B H 0.5019 0.4327 -0.7050 0.098 Uiso 1 1 calc R . .
H21C H 0.4786 0.3984 -0.6683 0.098 Uiso 1 1 calc R . .
C22 C 0.38262(19) 0.4298(2) -0.7280(4) 0.079(2) Uani 1 1 d . . .
H22A H 0.3661 0.4344 -0.7464 0.119 Uiso 1 1 calc R . .
H22B H 0.3747 0.4067 -0.7312 0.119 Uiso 1 1 calc R . .
H22C H 0.4021 0.4415 -0.7578 0.119 Uiso 1 1 calc R . .
C23 C 0.38828(19) 0.5110(2) -0.2181(4) 0.074(2) Uani 1 1 d . . .
H23A H 0.3689 0.5127 -0.2237 0.111 Uiso 1 1 calc R . .
H23B H 0.4067 0.5322 -0.2068 0.111 Uiso 1 1 calc R . .
H23C H 0.3851 0.4960 -0.1780 0.111 Uiso 1 1 calc R . .
C24 C 0.49969(17) 0.49232(19) -0.1494(3) 0.069(2) Uani 1 1 d . . .
H24A H 0.5204 0.4945 -0.1354 0.104 Uiso 1 1 calc R . .
H24B H 0.4823 0.4738 -0.1239 0.104 Uiso 1 1 calc R . .
H24C H 0.4994 0.5119 -0.1355 0.104 Uiso 1 1 calc R . .
C25 C 0.5462(2) 0.4452(2) -0.5290(6) 0.1091(8) Uiso 1 1 d D . .
H25A H 0.5608 0.4620 -0.4941 0.131 Uiso 1 1 calc R A 1
H25B H 0.5572 0.4495 -0.5771 0.131 Uiso 1 1 calc R A 1
C26 C 0.5389(2) 0.4118(2) -0.5005(6) 0.1255(9) Uiso 0.65 1 d PD B 1
H26A H 0.5291 0.4082 -0.4510 0.151 Uiso 0.65 1 calc PR B 1
H26B H 0.5231 0.3949 -0.5336 0.151 Uiso 0.65 1 calc PR B 1
C27 C 0.5694(3) 0.4091(5) -0.497(2) 0.1364(10) Uiso 0.65 1 d PD B 1
H27A H 0.5872 0.4295 -0.4767 0.164 Uiso 0.65 1 calc PR B 1
H27B H 0.5755 0.4064 -0.5471 0.164 Uiso 0.65 1 calc PR B 1
C28 C 0.5657(4) 0.3810(4) -0.4488(11) 0.1527(11) Uiso 0.65 1 d PD B 1
H28A H 0.5865 0.3813 -0.4474 0.183 Uiso 0.65 1 calc PR B 1
H28B H 0.5604 0.3840 -0.3979 0.183 Uiso 0.65 1 calc PR B 1
C29 C 0.5397(5) 0.3484(4) -0.4770(12) 0.1746(13) Uiso 0.65 1 d PD B 1
H29A H 0.5441 0.3457 -0.5289 0.209 Uiso 0.65 1 calc PR B 1
H29B H 0.5185 0.3472 -0.4747 0.209 Uiso 0.65 1 calc PR B 1
C30 C 0.5392(7) 0.3211(5) -0.4287(15) 0.2182(16) Uiso 0.65 1 d PD B 1
H30A H 0.5605 0.3288 -0.4070 0.327 Uiso 0.65 1 calc PR B 1
H30B H 0.5335 0.3023 -0.4595 0.327 Uiso 0.65 1 calc PR B 1
H30C H 0.5232 0.3153 -0.3894 0.327 Uiso 0.65 1 calc PR B 1
C26' C 0.5389(2) 0.4118(2) -0.5005(6) 0.1255(9) Uiso 0.35 1 d PD B 2
H26C H 0.5301 0.4087 -0.4501 0.151 Uiso 0.35 1 calc PR B 2
H26D H 0.5222 0.3949 -0.5322 0.151 Uiso 0.35 1 calc PR B 2
C27' C 0.5689(5) 0.4078(6) -0.500(4) 0.1364(10) Uiso 0.35 1 d PD B 2
H27C H 0.5832 0.4203 -0.4586 0.164 Uiso 0.35 1 calc PR B 2
H27D H 0.5810 0.4160 -0.5463 0.164 Uiso 0.35 1 calc PR B 2
C28' C 0.5579(6) 0.3717(6) -0.490(2) 0.1527(11) Uiso 0.35 1 d PD B 2
H28C H 0.5434 0.3632 -0.4473 0.183 Uiso 0.35 1 calc PR B 2
H28D H 0.5456 0.3598 -0.5344 0.183 Uiso 0.35 1 calc PR B 2
C29' C 0.5863(7) 0.3657(7) -0.480(3) 0.1746(13) Uiso 0.35 1 d PD B 2
H29C H 0.5989 0.3776 -0.4359 0.209 Uiso 0.35 1 calc PR B 2
H29D H 0.6006 0.3735 -0.5231 0.209 Uiso 0.35 1 calc PR B 2
C30' C 0.5731(11) 0.3293(8) -0.469(3) 0.2182(16) Uiso 0.35 1 d PD B 2
H30D H 0.5898 0.3241 -0.4831 0.327 Uiso 0.35 1 calc PR B 2
H30E H 0.5542 0.3172 -0.5007 0.327 Uiso 0.35 1 calc PR B 2
H30F H 0.5671 0.3235 -0.4178 0.327 Uiso 0.35 1 calc PR B 2
C31 C 0.3443(2) 0.4527(2) -0.6317(5) 0.1091(8) Uiso 1 1 d D . .
H31A H 0.3328 0.4530 -0.5867 0.131 Uiso 1 1 calc R C 1
H31B H 0.3297 0.4328 -0.6590 0.131 Uiso 1 1 calc R C 1
C32 C 0.3505(3) 0.4809(2) -0.6784(6) 0.1255(9) Uiso 0.50 1 d PD D 1
H32A H 0.3305 0.4764 -0.7038 0.151 Uiso 0.50 1 calc PR D 1
H32B H 0.3668 0.4845 -0.7162 0.151 Uiso 0.50 1 calc PR D 1
C33 C 0.3625(6) 0.5108(3) -0.6308(9) 0.1364(10) Uiso 0.50 1 d PD D 1
H33A H 0.3808 0.5132 -0.6010 0.164 Uiso 0.50 1 calc PR D 1
H33B H 0.3451 0.5074 -0.5963 0.164 Uiso 0.50 1 calc PR D 1
C34 C 0.3735(5) 0.5429(4) -0.6723(14) 0.1527(11) Uiso 0.50 1 d PD D 1
H34A H 0.3852 0.5612 -0.6381 0.183 Uiso 0.50 1 calc PR D 1
H34B H 0.3883 0.5451 -0.7127 0.183 Uiso 0.50 1 calc PR D 1
C35 C 0.3441(5) 0.5435(6) -0.7039(16) 0.1746(13) Uiso 0.50 1 d PD D 1
H35A H 0.3289 0.5405 -0.6637 0.209 Uiso 0.50 1 calc PR D 1
H35B H 0.3328 0.5257 -0.7394 0.209 Uiso 0.50 1 calc PR D 1
C36 C 0.3549(8) 0.5761(7) -0.7429(19) 0.2182(16) Uiso 0.50 1 d PD D 1
H36A H 0.3782 0.5873 -0.7506 0.327 Uiso 0.50 1 calc PR D 1
H36B H 0.3493 0.5894 -0.7122 0.327 Uiso 0.50 1 calc PR D 1
H36C H 0.3439 0.5722 -0.7904 0.327 Uiso 0.50 1 calc PR D 1
C32' C 0.3505(3) 0.4809(2) -0.6784(6) 0.1255(9) Uiso 0.50 1 d P D 2
H32C H 0.3568 0.4771 -0.7277 0.151 Uiso 0.50 1 calc PR D 2
H32D H 0.3297 0.4802 -0.6844 0.151 Uiso 0.50 1 calc PR D 2
C33' C 0.3746(5) 0.5143(3) -0.6568(11) 0.1364(10) Uiso 0.50 1 d PD D 2
H33C H 0.3966 0.5175 -0.6596 0.164 Uiso 0.50 1 calc PR D 2
H33D H 0.3707 0.5186 -0.6057 0.164 Uiso 0.50 1 calc PR D 2
C34' C 0.3710(5) 0.5377(4) -0.7119(13) 0.1527(11) Uiso 0.50 1 d PD D 2
H34C H 0.3512 0.5253 -0.7417 0.183 Uiso 0.50 1 calc PR D 2
H34D H 0.3689 0.5542 -0.6839 0.183 Uiso 0.50 1 calc PR D 2
C35' C 0.4005(6) 0.5541(6) -0.7630(14) 0.1746(13) Uiso 0.50 1 d PD D 2
H35C H 0.4004 0.5381 -0.7976 0.209 Uiso 0.50 1 calc PR D 2
H35D H 0.4205 0.5633 -0.7336 0.209 Uiso 0.50 1 calc PR D 2
C36' C 0.3989(8) 0.5813(7) -0.8065(17) 0.2182(16) Uiso 0.50 1 d PD D 2
H36D H 0.4085 0.5835 -0.8552 0.327 Uiso 0.50 1 calc PR D 2
H36E H 0.4108 0.6016 -0.7796 0.327 Uiso 0.50 1 calc PR D 2
H36F H 0.3764 0.5757 -0.8119 0.327 Uiso 0.50 1 calc PR D 2
C37 C 0.3449(2) 0.4927(2) -0.3601(6) 0.1091(8) Uiso 1 1 d D . .
H37A H 0.3341 0.4889 -0.3118 0.131 Uiso 1 1 calc R . .
H37B H 0.3303 0.4752 -0.3937 0.131 Uiso 1 1 calc R . .
C38 C 0.3506(2) 0.5249(2) -0.3907(6) 0.1255(9) Uiso 1 1 d D . .
H38A H 0.3603 0.5285 -0.4404 0.151 Uiso 1 1 calc R . .
H38B H 0.3658 0.5427 -0.3584 0.151 Uiso 1 1 calc R . .
C39 C 0.3177(2) 0.5245(3) -0.3949(7) 0.1364(10) Uiso 1 1 d D . .
H39A H 0.3026 0.5067 -0.4273 0.164 Uiso 1 1 calc R . .
H39B H 0.3080 0.5209 -0.3453 0.164 Uiso 1 1 calc R . .
C40 C 0.3238(3) 0.5569(3) -0.4257(7) 0.1527(11) Uiso 1 1 d D . .
H40A H 0.3314 0.5595 -0.4772 0.183 Uiso 1 1 calc R . .
H40B H 0.3405 0.5748 -0.3962 0.183 Uiso 1 1 calc R . .
C41 C 0.2911(3) 0.5572(3) -0.4221(9) 0.1746(13) Uiso 1 1 d D . .
H41A H 0.2842 0.5570 -0.3708 0.209 Uiso 1 1 calc R . .
H41B H 0.2738 0.5390 -0.4495 0.209 Uiso 1 1 calc R . .
C42 C 0.3017(4) 0.5905(4) -0.4612(10) 0.2182(16) Uiso 1 1 d D . .
H42A H 0.3113 0.6079 -0.4248 0.327 Uiso 1 1 calc R . .
H42B H 0.2829 0.5900 -0.4833 0.327 Uiso 1 1 calc R . .
H42C H 0.3176 0.5943 -0.4996 0.327 Uiso 1 1 calc R . .
C43 C 0.5454(2) 0.4817(2) -0.2544(6) 0.1091(8) Uiso 1 1 d D . .
H43A H 0.5579 0.4999 -0.2203 0.131 Uiso 1 1 calc R . .
H43B H 0.5588 0.4853 -0.2987 0.131 Uiso 1 1 calc R . .
C44 C 0.5394(3) 0.4506(2) -0.2174(6) 0.1266(9) Uiso 1 1 d D . .
H44A H 0.5601 0.4539 -0.1978 0.152 Uiso 1 1 calc R . .
H44B H 0.5247 0.4462 -0.1751 0.152 Uiso 1 1 calc R . .
C45 C 0.5250(3) 0.4216(2) -0.2675(6) 0.1353(10) Uiso 1 1 d D . .
H45A H 0.5402 0.4252 -0.3080 0.162 Uiso 1 1 calc R . .
H45B H 0.5049 0.4189 -0.2895 0.162 Uiso 1 1 calc R . .
C46 C 0.5174(3) 0.3904(2) -0.2258(7) 0.1527(11) Uiso 1 1 d D . .
H46A H 0.5376 0.3924 -0.2062 0.183 Uiso 1 1 calc R . .
H46B H 0.5030 0.3871 -0.1838 0.183 Uiso 1 1 calc R . .
C47 C 0.5012(4) 0.3611(3) -0.2779(7) 0.1735(13) Uiso 1 1 d D . .
H47A H 0.5148 0.3650 -0.3219 0.208 Uiso 1 1 calc R . .
H47B H 0.4801 0.3580 -0.2943 0.208 Uiso 1 1 calc R . .
C48 C 0.4962(4) 0.3305(3) -0.2377(9) 0.2160(16) Uiso 1 1 d D . .
H48A H 0.5154 0.3356 -0.2089 0.324 Uiso 1 1 calc R . .
H48B H 0.4923 0.3138 -0.2739 0.324 Uiso 1 1 calc R . .
H48C H 0.4776 0.3226 -0.2047 0.324 Uiso 1 1 calc R . .
C49 C 0.44221(15) 0.49970(15) -0.1795(3) 0.0536(16) Uani 1 1 d . . .
C50 C 0.45781(16) 0.53147(16) -0.1539(3) 0.0597(17) Uani 1 1 d . . .
H50A H 0.4705 0.5485 -0.1869 0.072 Uiso 1 1 calc R . .
C51 C 0.45497(16) 0.53858(16) -0.0801(3) 0.0627(18) Uani 1 1 d . . .
C52 C 0.43715(16) 0.51289(18) -0.0338(4) 0.067(2) Uani 1 1 d . . .
H52A H 0.4356 0.5173 0.0165 0.080 Uiso 1 1 calc R . .
C53 C 0.42123(15) 0.48076(17) -0.0562(3) 0.0600(18) Uani 1 1 d . . .
C54 C 0.42405(15) 0.47460(15) -0.1309(3) 0.0545(16) Uani 1 1 d . . .
H54A H 0.4134 0.4531 -0.1483 0.065 Uiso 1 1 calc R . .
C55 C 0.39965(17) 0.45268(18) -0.0039(3) 0.071(2) Uani 1 1 d . . .
C56 C 0.4069(2) 0.4619(2) 0.0777(4) 0.123(4) Uani 1 1 d . . .
H56A H 0.4300 0.4713 0.0867 0.184 Uiso 1 1 calc R . .
H56B H 0.3949 0.4427 0.1083 0.184 Uiso 1 1 calc R . .
H56C H 0.4004 0.4777 0.0902 0.184 Uiso 1 1 calc R . .
C57 C 0.36407(19) 0.4437(2) -0.0193(4) 0.094(3) Uani 1 1 d . . .
H57A H 0.3580 0.4351 -0.0692 0.141 Uiso 1 1 calc R . .
H57B H 0.3621 0.4630 -0.0145 0.141 Uiso 1 1 calc R . .
H57C H 0.3498 0.4275 0.0162 0.141 Uiso 1 1 calc R . .
C58 C 0.4029(3) 0.4232(2) -0.0186(5) 0.107(3) Uani 1 1 d . . .
H58A H 0.4253 0.4287 -0.0105 0.161 Uiso 1 1 calc R . .
H58B H 0.3968 0.4162 -0.0696 0.161 Uiso 1 1 calc R . .
H58C H 0.3888 0.4058 0.0148 0.161 Uiso 1 1 calc R . .
C59 C 0.4704(2) 0.57375(18) -0.0511(4) 0.078(2) Uani 1 1 d . . .
C60 C 0.4444(3) 0.5778(2) -0.0097(6) 0.130(4) Uani 1 1 d . . .
H60A H 0.4539 0.5999 0.0087 0.196 Uiso 1 1 calc R . .
H60B H 0.4361 0.5628 0.0317 0.196 Uiso 1 1 calc R . .
H60C H 0.4267 0.5734 -0.0434 0.196 Uiso 1 1 calc R . .
C61 C 0.4984(2) 0.5802(2) 0.0006(4) 0.102(3) Uani 1 1 d . . .
H61A H 0.5143 0.5771 -0.0262 0.152 Uiso 1 1 calc R . .
H61B H 0.4901 0.5654 0.0424 0.152 Uiso 1 1 calc R . .
H61C H 0.5085 0.6024 0.0187 0.152 Uiso 1 1 calc R . .
C62 C 0.4832(2) 0.59836(18) -0.1155(5) 0.093(3) Uani 1 1 d . . .
H62A H 0.5010 0.5976 -0.1401 0.139 Uiso 1 1 calc R . .
H62B H 0.4908 0.6201 -0.0962 0.139 Uiso 1 1 calc R . .
H62C H 0.4658 0.5929 -0.1509 0.139 Uiso 1 1 calc R . .
C63 C 0.43419(14) 0.41536(14) -0.6886(3) 0.0461(14) Uani 1 1 d . . .
C64 C 0.41195(14) 0.38277(13) -0.6850(3) 0.0450(14) Uani 1 1 d . . .
H64A H 0.4021 0.3735 -0.6393 0.054 Uiso 1 1 calc R . .
C65 C 0.40367(15) 0.36307(14) -0.7487(3) 0.0518(15) Uani 1 1 d . . .
C66 C 0.41896(17) 0.37706(16) -0.8158(3) 0.0613(18) Uani 1 1 d . . .
H66A H 0.4140 0.3642 -0.8588 0.074 Uiso 1 1 calc R . .
C67 C 0.44124(17) 0.40960(17) -0.8188(3) 0.0643(19) Uani 1 1 d . . .
H67A H 0.4514 0.4189 -0.8643 0.077 Uiso 1 1 calc R . .
C68 C 0.44902(16) 0.42905(15) -0.7564(3) 0.0574(17) Uani 1 1 d . . .
H68A H 0.4642 0.4514 -0.7595 0.069 Uiso 1 1 calc R . .
C69 C 0.37872(17) 0.32934(16) -0.7440(3) 0.0542(16) Uani 1 1 d . . .
C70 C 0.35738(17) 0.30194(17) -0.7392(3) 0.0525(15) Uani 1 1 d . . .
C71 C 0.31065(14) 0.25996(15) -0.6389(3) 0.0486(15) Uani 1 1 d . . .
C72 C 0.30684(17) 0.28469(18) -0.6107(4) 0.0632(18) Uani 1 1 d . . .
H72A H 0.3122 0.3030 -0.6401 0.076 Uiso 1 1 calc R . .
C73 C 0.29528(19) 0.2829(2) -0.5402(4) 0.078(2) Uani 1 1 d . . .
H73A H 0.2926 0.2999 -0.5219 0.094 Uiso 1 1 calc R . .
C74 C 0.2878(2) 0.2570(2) -0.4969(4) 0.085(3) Uani 1 1 d . . .
H74A H 0.2802 0.2562 -0.4482 0.101 Uiso 1 1 calc R . .
C75 C 0.2911(2) 0.2324(2) -0.5234(5) 0.098(3) Uani 1 1 d . . .
H75A H 0.2854 0.2142 -0.4934 0.118 Uiso 1 1 calc R . .
C76 C 0.30296(19) 0.23372(19) -0.5951(4) 0.071(2) Uani 1 1 d . . .
H76A H 0.3056 0.2166 -0.6130 0.085 Uiso 1 1 calc R . .
C77 C 0.29530(14) 0.25832(14) -0.7932(3) 0.0445(14) Uani 1 1 d . . .
C78 C 0.26973(16) 0.22774(15) -0.8101(4) 0.0566(16) Uani 1 1 d . . .
H78A H 0.2692 0.2093 -0.7895 0.068 Uiso 1 1 calc R . .
C79 C 0.24508(17) 0.22393(19) -0.8566(4) 0.0662(19) Uani 1 1 d . . .
H79A H 0.2279 0.2030 -0.8679 0.079 Uiso 1 1 calc R . .
C80 C 0.24576(18) 0.2506(2) -0.8861(4) 0.067(2) Uani 1 1 d . . .
H80A H 0.2289 0.2477 -0.9181 0.081 Uiso 1 1 calc R . .
C81 C 0.27012(18) 0.2812(2) -0.8707(4) 0.0651(19) Uani 1 1 d . . .
H81A H 0.2699 0.2994 -0.8910 0.078 Uiso 1 1 calc R . .
C82 C 0.29538(16) 0.28522(16) -0.8242(3) 0.0548(16) Uani 1 1 d . . .
H82A H 0.3126 0.3062 -0.8138 0.066 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 0.0033 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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
N2 Zn1 N4 172.17(18) . . ?
N2 Zn1 N1 87.23(18) . . ?
N4 Zn1 N1 92.67(18) . . ?
N2 Zn1 N3 91.84(18) . . ?
N4 Zn1 N3 86.99(18) . . ?
N1 Zn1 N3 170.67(18) . . ?
N2 Zn1 P1 90.65(13) . 5 ?
N4 Zn1 P1 97.17(13) . 5 ?
N1 Zn1 P1 94.00(13) . 5 ?
N3 Zn1 P1 95.29(13) . 5 ?
C70 P1 C77 102.6(3) . . ?
C70 P1 C71 101.0(3) . . ?
C77 P1 C71 102.4(3) . . ?
C70 P1 Zn1 107.9(2) . 9_554 ?
C77 P1 Zn1 115.93(18) . 9_554 ?
C71 P1 Zn1 124.2(2) . 9_554 ?
C1 N1 C4 106.1(5) . . ?
C1 N1 Zn1 124.0(4) . . ?
C4 N1 Zn1 128.6(4) . . ?
C9 N2 C6 107.7(5) . . ?
C9 N2 Zn1 123.9(4) . . ?
C6 N2 Zn1 128.2(4) . . ?
C11 N3 C14 106.8(5) . . ?
C11 N3 Zn1 123.9(4) . . ?
C14 N3 Zn1 129.2(4) . . ?
C19 N4 C16 106.7(5) . . ?
C19 N4 Zn1 123.4(4) . . ?
C16 N4 Zn1 128.5(4) . . ?
N1 C1 C20 124.4(5) . . ?
N1 C1 C2 110.7(5) . . ?
C20 C1 C2 124.8(5) . . ?
C3 C2 C1 107.5(5) . . ?
C3 C2 C25 127.1(6) . . ?
C1 C2 C25 125.2(6) . . ?
C2 C3 C4 106.3(5) . . ?
C2 C3 C21 124.0(6) . . ?
C4 C3 C21 129.7(5) . . ?
N1 C4 C5 122.9(5) . . ?
N1 C4 C3 109.3(5) . . ?
C5 C4 C3 127.8(5) . . ?
C6 C5 C4 126.4(5) . . ?
C6 C5 C63 115.7(5) . . ?
C4 C5 C63 117.8(5) . . ?
C5 C6 N2 124.2(5) . . ?
C5 C6 C7 127.8(5) . . ?
N2 C6 C7 108.0(5) . . ?
C8 C7 C6 107.9(5) . . ?
C8 C7 C22 122.7(6) . . ?
C6 C7 C22 129.3(6) . . ?
C7 C8 C31 128.8(6) . . ?
C7 C8 C9 107.2(5) . . ?
C31 C8 C9 124.0(7) . . ?
C10 C9 N2 125.9(5) . . ?
C10 C9 C8 124.9(6) . . ?
N2 C9 C8 109.1(5) . . ?
C9 C10 C11 129.4(6) . . ?
N3 C11 C10 125.0(6) . . ?
N3 C11 C12 110.7(5) . . ?
C10 C11 C12 124.3(6) . . ?
C13 C12 C11 106.7(5) . . ?
C13 C12 C37 128.3(7) . . ?
C11 C12 C37 124.9(7) . . ?
C12 C13 C14 106.5(5) . . ?
C12 C13 C23 123.3(6) . . ?
C14 C13 C23 130.2(6) . . ?
N3 C14 C15 123.4(5) . . ?
N3 C14 C13 109.2(5) . . ?
C15 C14 C13 127.3(5) . . ?
C14 C15 C16 126.2(5) . . ?
C14 C15 C49 116.5(5) . . ?
C16 C15 C49 117.3(5) . . ?
N4 C16 C15 123.3(5) . . ?
N4 C16 C17 108.5(5) . . ?
C15 C16 C17 128.2(5) . . ?
C18 C17 C16 107.5(5) . . ?
C18 C17 C24 123.1(6) . . ?
C16 C17 C24 129.4(6) . . ?
C17 C18 C19 106.8(5) . . ?
C17 C18 C43 127.5(6) . . ?
C19 C18 C43 125.7(7) . . ?
N4 C19 C20 125.1(5) . . ?
N4 C19 C18 110.5(5) . . ?
C20 C19 C18 124.4(6) . . ?
C19 C20 C1 129.7(6) . . ?
C2 C25 C26 111.7(7) . . ?
C27 C26 C25 111.8(8) . . ?
C26 C27 C28 113.8(12) . . ?
C29 C28 C27 112.7(13) . . ?
C28 C29 C30 109.5(12) . . ?
C29' C28' C27' 112.7(14) . . ?
C28' C29' C30' 109.2(14) . . ?
C8 C31 C32 115.8(8) . . ?
C31 C32 C33 110.0(9) . . ?
C32 C33 C34 116.2(12) . . ?
C35 C34 C33 110.0(13) . . ?
C34 C35 C36 110.0(13) . . ?
C35' C34' C33' 110.2(13) . . ?
C34' C35' C36' 108.4(13) . . ?
C12 C37 C38 113.5(7) . . ?
C37 C38 C39 109.4(8) . . ?
C40 C39 C38 108.9(8) . . ?
C39 C40 C41 107.9(8) . . ?
C40 C41 C42 99.9(9) . . ?
C18 C43 C44 115.2(8) . . ?
C45 C44 C43 114.3(8) . . ?
C44 C45 C46 112.0(8) . . ?
C47 C46 C45 110.3(9) . . ?
C46 C47 C48 110.0(10) . . ?
C54 C49 C50 119.6(6) . . ?
C54 C49 C15 119.6(5) . . ?
C50 C49 C15 120.9(5) . . ?
C49 C50 C51 121.1(6) . . ?
C52 C51 C50 117.2(6) . . ?
C52 C51 C59 120.6(6) . . ?
C50 C51 C59 122.3(6) . . ?
C51 C52 C53 124.1(6) . . ?
C52 C53 C54 117.1(6) . . ?
C52 C53 C55 122.7(6) . . ?
C54 C53 C55 120.1(6) . . ?
C49 C54 C53 120.9(6) . . ?
C58 C55 C56 109.0(8) . . ?
C58 C55 C53 111.4(7) . . ?
C56 C55 C53 112.6(6) . . ?
C58 C55 C57 108.6(7) . . ?
C56 C55 C57 108.1(7) . . ?
C53 C55 C57 107.0(6) . . ?
C61 C59 C60 110.7(7) . . ?
C61 C59 C62 109.5(7) . . ?
C60 C59 C62 107.8(8) . . ?
C61 C59 C51 108.7(7) . . ?
C60 C59 C51 108.9(6) . . ?
C62 C59 C51 111.2(6) . . ?
C64 C63 C68 119.5(5) . . ?
C64 C63 C5 117.9(5) . . ?
C68 C63 C5 122.6(5) . . ?
C63 C64 C65 120.9(5) . . ?
C66 C65 C64 118.9(6) . . ?
C66 C65 C69 121.6(5) . . ?
C64 C65 C69 119.5(5) . . ?
C67 C66 C65 119.8(6) . . ?
C66 C67 C68 121.2(6) . . ?
C67 C68 C63 119.7(6) . . ?
C70 C69 C65 177.5(7) . . ?
C69 C70 P1 177.3(6) . . ?
C76 C71 C72 118.8(6) . . ?
C76 C71 P1 117.6(5) . . ?
C72 C71 P1 123.7(5) . . ?
C73 C72 C71 120.6(7) . . ?
C74 C73 C72 120.8(8) . . ?
C73 C74 C75 119.7(7) . . ?
C74 C75 C76 120.7(8) . . ?
C71 C76 C75 119.5(7) . . ?
C78 C77 C82 118.3(6) . . ?
C78 C77 P1 117.7(5) . . ?
C82 C77 P1 124.1(5) . . ?
C79 C78 C77 121.0(6) . . ?
C80 C79 C78 119.6(7) . . ?
C79 C80 C81 121.9(6) . . ?
C80 C81 C82 118.8(7) . . ?
C77 C82 C81 120.5(6) . . ?
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
Zn1 N2 2.051(4) . ?
Zn1 N4 2.051(5) . ?
Zn1 N1 2.062(5) . ?
Zn1 N3 2.080(5) . ?
Zn1 P1 2.7924(16) 5 ?
P1 C70 1.758(7) . ?
P1 C77 1.825(6) . ?
P1 C71 1.847(6) . ?
P1 Zn1 2.7927(16) 9_554 ?
N1 C1 1.362(7) . ?
N1 C4 1.385(7) . ?
N2 C9 1.378(7) . ?
N2 C6 1.395(7) . ?
N3 C11 1.358(7) . ?
N3 C14 1.375(7) . ?
N4 C19 1.367(7) . ?
N4 C16 1.392(7) . ?
C1 C20 1.391(8) . ?
C1 C2 1.437(8) . ?
C2 C3 1.351(8) . ?
C2 C25 1.514(10) . ?
C3 C4 1.465(8) . ?
C3 C21 1.489(8) . ?
C4 C5 1.414(8) . ?
C5 C6 1.391(8) . ?
C5 C63 1.510(8) . ?
C6 C7 1.477(8) . ?
C7 C8 1.348(9) . ?
C7 C22 1.497(8) . ?
C8 C31 1.466(11) . ?
C8 C9 1.474(8) . ?
C9 C10 1.355(8) . ?
C10 C11 1.397(8) . ?
C11 C12 1.440(8) . ?
C12 C13 1.363(9) . ?
C12 C37 1.500(11) . ?
C13 C14 1.462(9) . ?
C13 C23 1.506(9) . ?
C14 C15 1.414(8) . ?
C15 C16 1.413(9) . ?
C15 C49 1.505(8) . ?
C16 C17 1.452(8) . ?
C17 C18 1.362(9) . ?
C17 C24 1.521(8) . ?
C18 C19 1.437(8) . ?
C18 C43 1.496(11) . ?
C19 C20 1.386(8) . ?
C25 C26 1.532(7) . ?
C26 C27 1.521(9) . ?
C27 C28 1.524(10) . ?
C28 C29 1.505(10) . ?
C29 C30 1.550(10) . ?
C27' C28' 1.532(10) . ?
C28' C29' 1.524(10) . ?
C29' C30' 1.529(11) . ?
C31 C32 1.480(8) . ?
C32 C33 1.508(10) . ?
C33 C34 1.536(10) . ?
C34 C35 1.523(10) . ?
C35 C36 1.535(10) . ?
C33' C34' 1.562(10) . ?
C34' C35' 1.525(10) . ?
C35' C36' 1.544(10) . ?
C37 C38 1.517(8) . ?
C38 C39 1.556(8) . ?
C39 C40 1.523(9) . ?
C40 C41 1.562(9) . ?
C41 C42 1.566(9) . ?
C43 C44 1.514(8) . ?
C44 C45 1.498(8) . ?
C45 C46 1.535(9) . ?
C46 C47 1.528(9) . ?
C47 C48 1.534(9) . ?
C49 C54 1.379(8) . ?
C49 C50 1.386(9) . ?
C50 C51 1.395(9) . ?
C51 C52 1.367(9) . ?
C51 C59 1.542(9) . ?
C52 C53 1.382(9) . ?
C53 C54 1.397(8) . ?
C53 C55 1.533(9) . ?
C55 C58 1.507(12) . ?
C55 C56 1.523(9) . ?
C55 C57 1.548(11) . ?
C59 C61 1.521(12) . ?
C59 C60 1.537(12) . ?
C59 C62 1.540(11) . ?
C63 C64 1.372(8) . ?
C63 C68 1.396(8) . ?
C64 C65 1.407(8) . ?
C65 C66 1.394(8) . ?
C65 C69 1.443(9) . ?
C66 C67 1.370(9) . ?
C67 C68 1.383(9) . ?
C69 C70 1.187(8) . ?
C71 C76 1.361(9) . ?
C71 C72 1.372(9) . ?
C72 C73 1.369(10) . ?
C73 C74 1.343(11) . ?
C74 C75 1.343(11) . ?
C75 C76 1.397(10) . ?
C77 C78 1.384(8) . ?
C77 C82 1.393(8) . ?
C78 C79 1.376(9) . ?
C79 C80 1.358(10) . ?
C80 C81 1.361(10) . ?
C81 C82 1.396(9) . ?
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
N2 Zn1 N1 C1 178.3(4) . . . . ?
N4 Zn1 N1 C1 6.1(4) . . . . ?
P1 Zn1 N1 C1 -91.3(4) 5 . . . ?
N2 Zn1 N1 C4 -16.4(5) . . . . ?
N4 Zn1 N1 C4 171.5(4) . . . . ?
P1 Zn1 N1 C4 74.1(4) 5 . . . ?
N1 Zn1 N2 C9 -173.0(5) . . . . ?
N3 Zn1 N2 C9 -2.3(5) . . . . ?
P1 Zn1 N2 C9 93.1(4) 5 . . . ?
N1 Zn1 N2 C6 12.7(5) . . . . ?
N3 Zn1 N2 C6 -176.6(5) . . . . ?
P1 Zn1 N2 C6 -81.3(5) 5 . . . ?
N2 Zn1 N3 C11 3.4(5) . . . . ?
N4 Zn1 N3 C11 175.7(5) . . . . ?
P1 Zn1 N3 C11 -87.4(4) 5 . . . ?
N2 Zn1 N3 C14 179.5(5) . . . . ?
N4 Zn1 N3 C14 -8.3(5) . . . . ?
P1 Zn1 N3 C14 88.6(5) 5 . . . ?
N1 Zn1 N4 C19 -8.1(4) . . . . ?
N3 Zn1 N4 C19 -178.8(4) . . . . ?
P1 Zn1 N4 C19 86.3(4) 5 . . . ?
N1 Zn1 N4 C16 -172.7(5) . . . . ?
N3 Zn1 N4 C16 16.6(5) . . . . ?
P1 Zn1 N4 C16 -78.3(5) 5 . . . ?
C4 N1 C1 C20 -173.6(5) . . . . ?
Zn1 N1 C1 C20 -5.5(8) . . . . ?
C4 N1 C1 C2 2.4(6) . . . . ?
Zn1 N1 C1 C2 170.5(4) . . . . ?
N1 C1 C2 C3 -3.1(6) . . . . ?
C20 C1 C2 C3 172.9(5) . . . . ?
N1 C1 C2 C25 -178.7(6) . . . . ?
C20 C1 C2 C25 -2.7(9) . . . . ?
C1 C2 C3 C4 2.4(6) . . . . ?
C25 C2 C3 C4 177.9(6) . . . . ?
C1 C2 C3 C21 -175.9(6) . . . . ?
C25 C2 C3 C21 -0.4(10) . . . . ?
C1 N1 C4 C5 179.0(5) . . . . ?
Zn1 N1 C4 C5 11.6(8) . . . . ?
C1 N1 C4 C3 -0.8(6) . . . . ?
Zn1 N1 C4 C3 -168.2(4) . . . . ?
C2 C3 C4 N1 -1.0(6) . . . . ?
C21 C3 C4 N1 177.1(6) . . . . ?
C2 C3 C4 C5 179.1(5) . . . . ?
C21 C3 C4 C5 -2.8(10) . . . . ?
N1 C4 C5 C6 3.9(9) . . . . ?
C3 C4 C5 C6 -176.3(6) . . . . ?
N1 C4 C5 C63 -171.9(5) . . . . ?
C3 C4 C5 C63 8.0(8) . . . . ?
C4 C5 C6 N2 -7.7(9) . . . . ?
C63 C5 C6 N2 168.1(5) . . . . ?
C4 C5 C6 C7 170.9(6) . . . . ?
C63 C5 C6 C7 -13.2(9) . . . . ?
C9 N2 C6 C5 -179.2(5) . . . . ?
Zn1 N2 C6 C5 -4.1(8) . . . . ?
C9 N2 C6 C7 1.8(6) . . . . ?
Zn1 N2 C6 C7 177.0(4) . . . . ?
C5 C6 C7 C8 179.8(6) . . . . ?
N2 C6 C7 C8 -1.3(7) . . . . ?
C5 C6 C7 C22 -2.8(11) . . . . ?
N2 C6 C7 C22 176.0(7) . . . . ?
C6 C7 C8 C31 -179.5(7) . . . . ?
C22 C7 C8 C31 2.9(12) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C22 C7 C8 C9 -177.3(6) . . . . ?
C6 N2 C9 C10 175.9(6) . . . . ?
Zn1 N2 C9 C10 0.5(9) . . . . ?
C6 N2 C9 C8 -1.7(7) . . . . ?
Zn1 N2 C9 C8 -177.0(4) . . . . ?
C7 C8 C9 C10 -176.8(6) . . . . ?
C31 C8 C9 C10 3.0(11) . . . . ?
C7 C8 C9 N2 0.8(7) . . . . ?
C31 C8 C9 N2 -179.4(6) . . . . ?
N2 C9 C10 C11 1.2(11) . . . . ?
C8 C9 C10 C11 178.4(7) . . . . ?
C14 N3 C11 C10 -179.8(6) . . . . ?
Zn1 N3 C11 C10 -3.1(9) . . . . ?
C14 N3 C11 C12 0.3(7) . . . . ?
Zn1 N3 C11 C12 177.1(4) . . . . ?
C9 C10 C11 N3 0.3(11) . . . . ?
C9 C10 C11 C12 -179.9(7) . . . . ?
N3 C11 C12 C13 1.0(7) . . . . ?
C10 C11 C12 C13 -178.9(6) . . . . ?
N3 C11 C12 C37 -177.2(6) . . . . ?
C10 C11 C12 C37 2.9(11) . . . . ?
C11 C12 C13 C14 -1.8(7) . . . . ?
C37 C12 C13 C14 176.4(7) . . . . ?
C11 C12 C13 C23 179.4(6) . . . . ?
C37 C12 C13 C23 -2.5(11) . . . . ?
C11 N3 C14 C15 175.7(5) . . . . ?
Zn1 N3 C14 C15 -0.9(8) . . . . ?
C11 N3 C14 C13 -1.4(6) . . . . ?
Zn1 N3 C14 C13 -177.9(4) . . . . ?
C12 C13 C14 N3 2.0(7) . . . . ?
C23 C13 C14 N3 -179.3(6) . . . . ?
C12 C13 C14 C15 -174.9(6) . . . . ?
C23 C13 C14 C15 3.8(11) . . . . ?
N3 C14 C15 C16 7.1(9) . . . . ?
C13 C14 C15 C16 -176.3(6) . . . . ?
N3 C14 C15 C49 -171.6(5) . . . . ?
C13 C14 C15 C49 4.9(9) . . . . ?
C19 N4 C16 C15 176.9(5) . . . . ?
Zn1 N4 C16 C15 -16.5(8) . . . . ?
C19 N4 C16 C17 -2.3(6) . . . . ?
Zn1 N4 C16 C17 164.4(4) . . . . ?
C14 C15 C16 N4 1.7(9) . . . . ?
C49 C15 C16 N4 -179.6(5) . . . . ?
C14 C15 C16 C17 -179.4(6) . . . . ?
C49 C15 C16 C17 -0.6(9) . . . . ?
N4 C16 C17 C18 2.8(7) . . . . ?
C15 C16 C17 C18 -176.3(6) . . . . ?
N4 C16 C17 C24 -177.0(6) . . . . ?
C15 C16 C17 C24 3.9(10) . . . . ?
C16 C17 C18 C19 -2.2(7) . . . . ?
C24 C17 C18 C19 177.7(6) . . . . ?
C16 C17 C18 C43 178.8(6) . . . . ?
C24 C17 C18 C43 -1.3(11) . . . . ?
C16 N4 C19 C20 177.4(5) . . . . ?
Zn1 N4 C19 C20 9.9(8) . . . . ?
C16 N4 C19 C18 0.9(6) . . . . ?
Zn1 N4 C19 C18 -166.6(4) . . . . ?
C17 C18 C19 N4 0.8(7) . . . . ?
C43 C18 C19 N4 179.9(6) . . . . ?
C17 C18 C19 C20 -175.6(6) . . . . ?
C43 C18 C19 C20 3.4(10) . . . . ?
N4 C19 C20 C1 -7.5(10) . . . . ?
C18 C19 C20 C1 168.4(6) . . . . ?
N1 C1 C20 C19 5.0(10) . . . . ?
C2 C1 C20 C19 -170.4(6) . . . . ?
C3 C2 C25 C26 -80.9(10) . . . . ?
C1 C2 C25 C26 93.8(9) . . . . ?
C2 C25 C26 C27 176.2(17) . . . . ?
C25 C26 C27 C28 163.2(17) . . . . ?
C26 C27 C28 C29 61(3) . . . . ?
C27 C28 C29 C30 176(2) . . . . ?
C27' C28' C29' C30' 179(4) . . . . ?
C7 C8 C31 C32 -79.8(11) . . . . ?
C9 C8 C31 C32 100.5(9) . . . . ?
C8 C31 C32 C33 -78.0(15) . . . . ?
C31 C32 C33 C34 173.8(14) . . . . ?
C32 C33 C34 C35 72(3) . . . . ?
C33 C34 C35 C36 178(2) . . . . ?
C33' C34' C35' C36' -170(2) . . . . ?
C13 C12 C37 C38 92.7(10) . . . . ?
C11 C12 C37 C38 -89.5(10) . . . . ?
C12 C37 C38 C39 -177.5(9) . . . . ?
C37 C38 C39 C40 180.0(10) . . . . ?
C38 C39 C40 C41 -174.5(11) . . . . ?
C39 C40 C41 C42 -175.7(12) . . . . ?
C17 C18 C43 C44 77.6(10) . . . . ?
C19 C18 C43 C44 -101.2(9) . . . . ?
C18 C43 C44 C45 67.1(13) . . . . ?
C43 C44 C45 C46 -176.3(10) . . . . ?
C44 C45 C46 C47 177.0(12) . . . . ?
C45 C46 C47 C48 175.4(12) . . . . ?
C14 C15 C49 C54 89.0(8) . . . . ?
C16 C15 C49 C54 -89.9(7) . . . . ?
C14 C15 C49 C50 -90.0(7) . . . . ?
C16 C15 C49 C50 91.1(8) . . . . ?
C54 C49 C50 C51 -1.2(11) . . . . ?
C15 C49 C50 C51 177.8(6) . . . . ?
C49 C50 C51 C52 2.2(11) . . . . ?
C49 C50 C51 C59 -176.5(7) . . . . ?
C50 C51 C52 C53 -2.0(11) . . . . ?
C59 C51 C52 C53 176.7(7) . . . . ?
C51 C52 C53 C54 0.6(11) . . . . ?
C51 C52 C53 C55 -175.9(7) . . . . ?
C50 C49 C54 C53 -0.2(10) . . . . ?
C15 C49 C54 C53 -179.2(6) . . . . ?
C52 C53 C54 C49 0.5(10) . . . . ?
C55 C53 C54 C49 177.1(6) . . . . ?
C52 C53 C55 C58 -143.0(8) . . . . ?
C54 C53 C55 C58 40.5(9) . . . . ?
C52 C53 C55 C56 -20.2(11) . . . . ?
C54 C53 C55 C56 163.3(8) . . . . ?
C52 C53 C55 C57 98.4(8) . . . . ?
C54 C53 C55 C57 -78.1(9) . . . . ?
C52 C51 C59 C61 70.9(9) . . . . ?
C50 C51 C59 C61 -110.5(8) . . . . ?
C52 C51 C59 C60 -49.8(11) . . . . ?
C50 C51 C59 C60 128.8(9) . . . . ?
C52 C51 C59 C62 -168.4(7) . . . . ?
C50 C51 C59 C62 10.2(11) . . . . ?
C6 C5 C63 C64 -77.3(7) . . . . ?
C4 C5 C63 C64 98.9(6) . . . . ?
C6 C5 C63 C68 99.7(7) . . . . ?
C4 C5 C63 C68 -84.1(7) . . . . ?
C68 C63 C64 C65 -0.6(9) . . . . ?
C5 C63 C64 C65 176.5(6) . . . . ?
C63 C64 C65 C66 1.3(9) . . . . ?
C63 C64 C65 C69 -176.1(6) . . . . ?
C64 C65 C66 C67 -1.1(10) . . . . ?
C69 C65 C66 C67 176.3(7) . . . . ?
C65 C66 C67 C68 0.1(11) . . . . ?
C66 C67 C68 C63 0.6(11) . . . . ?
C64 C63 C68 C67 -0.3(10) . . . . ?
C5 C63 C68 C67 -177.3(6) . . . . ?
C70 P1 C71 C76 -140.1(6) . . . . ?
C77 P1 C71 C76 114.2(6) . . . . ?
Zn1 P1 C71 C76 -19.4(6) 9_554 . . . ?
C70 P1 C71 C72 37.6(6) . . . . ?
C77 P1 C71 C72 -68.2(6) . . . . ?
Zn1 P1 C71 C72 158.2(5) 9_554 . . . ?
C76 C71 C72 C73 -0.5(10) . . . . ?
P1 C71 C72 C73 -178.1(5) . . . . ?
C71 C72 C73 C74 0.7(12) . . . . ?
C72 C73 C74 C75 -1.1(13) . . . . ?
C73 C74 C75 C76 1.4(14) . . . . ?
C72 C71 C76 C75 0.7(11) . . . . ?
P1 C71 C76 C75 178.5(6) . . . . ?
C74 C75 C76 C71 -1.2(14) . . . . ?
C70 P1 C77 C78 169.7(5) . . . . ?
C71 P1 C77 C78 -85.8(5) . . . . ?
Zn1 P1 C77 C78 52.4(5) 9_554 . . . ?
C70 P1 C77 C82 -9.4(6) . . . . ?
C71 P1 C77 C82 95.0(5) . . . . ?
Zn1 P1 C77 C82 -126.7(5) 9_554 . . . ?
C82 C77 C78 C79 0.3(9) . . . . ?
P1 C77 C78 C79 -178.9(5) . . . . ?
C77 C78 C79 C80 -0.3(10) . . . . ?
C78 C79 C80 C81 -0.4(11) . . . . ?
C79 C80 C81 C82 1.2(10) . . . . ?
C78 C77 C82 C81 0.5(9) . . . . ?
P1 C77 C82 C81 179.6(5) . . . . ?
C80 C81 C82 C77 -1.2(9) . . . . ?
