#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:50:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180157 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/53/7105388.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_7105388
loop_
_publ_author_name
'Miras, Haralampos N.'
'Chakraborty, Indranil'
'Raptis, Raphael G.'
_publ_section_title
;
 Tri-, deca- and dodecanuclear Co(iii)--pyrazolate metallacycles
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              2569
_journal_paper_doi               10.1039/b920486e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C50 H83 Co3 N23 O19'
_chemical_formula_weight         1487.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.689(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.702(2)
_cell_length_b                   15.116(3)
_cell_length_c                   26.292(6)
_cell_measurement_reflns_used    931
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      49.411
_cell_measurement_theta_min      4.685
_cell_volume                     6889(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44232
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         15458
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0597
_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)+(0.0681P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                8210
_reflns_number_total             15458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920486e.txt
_cod_data_source_block           Co3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105388
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C39 C 0.8519(3) 0.0140(4) 0.4521(3) 0.096(2) Uani 1 1 d D . .
H39A H 0.9060 0.0279 0.4548 0.115 Uiso 1 1 calc R . .
H39B H 0.8386 0.0319 0.4846 0.115 Uiso 1 1 calc R . .
C40 C 0.8452(4) -0.0797(5) 0.4493(3) 0.125(3) Uani 1 1 d D . .
H40A H 0.8581 -0.1004 0.4172 0.150 Uiso 1 1 calc R . .
H40B H 0.7923 -0.0967 0.4492 0.150 Uiso 1 1 calc R . .
C41 C 0.8984(5) -0.1228(6) 0.4949(4) 0.175(5) Uani 1 1 d DU . .
H41A H 0.9495 -0.1272 0.4871 0.210 Uiso 1 1 calc R . .
H41B H 0.9021 -0.0848 0.5250 0.210 Uiso 1 1 calc R . .
C42 C 0.8760(7) -0.2047(8) 0.5073(6) 0.314(10) Uani 1 1 d DU . .
H42A H 0.8210 -0.2101 0.4964 0.471 Uiso 1 1 calc R . .
H42B H 0.8902 -0.2131 0.5442 0.471 Uiso 1 1 calc R . .
H42C H 0.9008 -0.2487 0.4901 0.471 Uiso 1 1 calc R . .
C47 C 0.8460(4) 0.0633(4) 0.3637(2) 0.103(2) Uani 1 1 d D . .
H47A H 0.9004 0.0760 0.3758 0.124 Uiso 1 1 calc R . .
H47B H 0.8424 0.0014 0.3536 0.124 Uiso 1 1 calc R . .
C48 C 0.8208(5) 0.1138(4) 0.3175(3) 0.122(3) Uani 1 1 d D . .
H48A H 0.8201 0.1759 0.3268 0.146 Uiso 1 1 calc R . .
H48B H 0.7685 0.0966 0.3020 0.146 Uiso 1 1 calc R . .
C49 C 0.8704(6) 0.1026(6) 0.2781(3) 0.168(4) Uani 1 1 d DU . .
H49A H 0.9234 0.1081 0.2967 0.202 Uiso 1 1 calc R . .
H49B H 0.8638 0.0419 0.2661 0.202 Uiso 1 1 calc R . .
C50 C 0.8641(11) 0.1514(8) 0.2370(5) 0.340(10) Uani 1 1 d DU . .
H50A H 0.8274 0.1961 0.2308 0.408 Uiso 1 1 calc R . .
H50B H 0.8964 0.1416 0.2137 0.408 Uiso 1 1 calc R . .
C31 C 0.3490(3) -0.0783(3) 0.93114(18) 0.0553(12) Uani 1 1 d D . .
H31A H 0.3979 -0.0913 0.9214 0.066 Uiso 1 1 calc R . .
H31B H 0.3575 -0.0812 0.9687 0.066 Uiso 1 1 calc R . .
C32 C 0.2928(3) -0.1500(4) 0.9093(2) 0.0792(16) Uani 1 1 d D . .
H32A H 0.2419 -0.1337 0.9144 0.095 Uiso 1 1 calc R . .
H32B H 0.2905 -0.1545 0.8722 0.095 Uiso 1 1 calc R . .
C33 C 0.3140(4) -0.2387(4) 0.9338(3) 0.096(2) Uani 1 1 d D . .
H33A H 0.3638 -0.2562 0.9270 0.115 Uiso 1 1 calc R . .
H33B H 0.3196 -0.2330 0.9711 0.115 Uiso 1 1 calc R . .
C34 C 0.2575(4) -0.3101(4) 0.9154(3) 0.123(3) Uani 1 1 d D . .
H34A H 0.2102 -0.2978 0.9265 0.185 Uiso 1 1 calc R . .
H34B H 0.2779 -0.3657 0.9296 0.185 Uiso 1 1 calc R . .
H34C H 0.2479 -0.3129 0.8782 0.185 Uiso 1 1 calc R . .
C23 C 0.3902(3) 0.0764(3) 0.94307(17) 0.0575(13) Uani 1 1 d D . .
H23A H 0.3938 0.0688 0.9801 0.069 Uiso 1 1 calc R . .
H23B H 0.4388 0.0570 0.9352 0.069 Uiso 1 1 calc R . .
C24 C 0.3804(4) 0.1741(4) 0.9305(2) 0.0846(17) Uani 1 1 d D . .
H24A H 0.3291 0.1930 0.9333 0.101 Uiso 1 1 calc R . .
H24B H 0.3865 0.1845 0.8951 0.101 Uiso 1 1 calc R . .
C25 C 0.4417(6) 0.2287(5) 0.9688(3) 0.167(4) Uani 1 1 d DU . .
H25A H 0.4896 0.1956 0.9771 0.200 Uiso 1 1 calc R . .
H25B H 0.4518 0.2837 0.9524 0.200 Uiso 1 1 calc R . .
C26 C 0.4162(10) 0.2469(8) 1.0140(4) 0.361(14) Uani 1 1 d D . .
H26A H 0.4017 0.3081 1.0143 0.541 Uiso 1 1 calc R . .
H26B H 0.4568 0.2350 1.0434 0.541 Uiso 1 1 calc R . .
H26C H 0.3725 0.2103 1.0158 0.541 Uiso 1 1 calc R . .
Co1 Co 0.25980(3) 0.17825(3) 0.219986(19) 0.03265(14) Uani 1 1 d . . .
Co2 Co 0.20852(3) -0.01807(4) 0.22222(2) 0.03440(14) Uani 1 1 d . . .
Co3 Co 0.27743(3) 0.07839(4) 0.324648(19) 0.03331(14) Uani 1 1 d . . .
C1 C 0.0618(2) 0.0555(3) 0.15773(14) 0.0400(10) Uani 1 1 d . . .
H1 H 0.0323 0.0042 0.1532 0.048 Uiso 1 1 calc R . .
C2 C 0.0376(2) 0.1395(3) 0.14010(15) 0.0410(10) Uani 1 1 d . . .
C3 C 0.0993(2) 0.1960(3) 0.15532(14) 0.0390(10) Uani 1 1 d . . .
H3 H 0.0992 0.2565 0.1490 0.047 Uiso 1 1 calc R . .
C4 C 0.1378(2) 0.0011(3) 0.35667(16) 0.0414(10) Uani 1 1 d . . .
H4 H 0.1469 0.0213 0.3908 0.050 Uiso 1 1 calc R . .
C5 C 0.0749(2) -0.0466(3) 0.33274(17) 0.0439(10) Uani 1 1 d . . .
C6 C 0.0843(2) -0.0625(3) 0.28307(16) 0.0413(10) Uani 1 1 d . . .
H6 H 0.0501 -0.0933 0.2577 0.050 Uiso 1 1 calc R . .
C7 C 0.1699(2) 0.3044(3) 0.27409(16) 0.0403(10) Uani 1 1 d . . .
H7 H 0.1557 0.3456 0.2476 0.048 Uiso 1 1 calc R . .
C8 C 0.1466(2) 0.3049(3) 0.32096(16) 0.0441(11) Uani 1 1 d . . .
C9 C 0.1809(2) 0.2320(3) 0.34871(16) 0.0418(10) Uani 1 1 d . . .
H9 H 0.1752 0.2150 0.3817 0.050 Uiso 1 1 calc R . .
C10 C 0.3156(2) -0.0362(3) 0.14644(15) 0.0442(11) Uani 1 1 d . . .
H10 H 0.3109 -0.0968 0.1405 0.053 Uiso 1 1 calc R . .
C11 C 0.3632(2) 0.0207(3) 0.12634(15) 0.0452(11) Uani 1 1 d . . .
C12 C 0.3532(2) 0.1042(3) 0.14534(15) 0.0411(10) Uani 1 1 d . . .
H12 H 0.3784 0.1554 0.1385 0.049 Uiso 1 1 calc R . .
C13 C 0.3801(2) -0.0844(3) 0.33928(17) 0.0476(11) Uani 1 1 d . . .
H13 H 0.4128 -0.0696 0.3705 0.057 Uiso 1 1 calc R . .
C14 C 0.3829(3) -0.1614(3) 0.31205(18) 0.0515(12) Uani 1 1 d . . .
C15 C 0.3245(2) -0.1563(3) 0.26878(17) 0.0476(11) Uani 1 1 d . . .
H15 H 0.3120 -0.1997 0.2434 0.057 Uiso 1 1 calc R . .
C16 C 0.4241(2) 0.2309(3) 0.26672(17) 0.0442(10) Uani 1 1 d . . .
H16 H 0.4342 0.2670 0.2403 0.053 Uiso 1 1 calc R . .
C17 C 0.4749(2) 0.2110(3) 0.31214(18) 0.0473(11) Uani 1 1 d . . .
C18 C 0.4372(2) 0.1553(3) 0.34001(17) 0.0452(11) Uani 1 1 d . . .
H18 H 0.4580 0.1305 0.3722 0.054 Uiso 1 1 calc R . .
C19 C 0.2491(2) 0.0402(4) 0.92824(17) 0.0590(13) Uani 1 1 d . . .
H19A H 0.2361 0.1001 0.9165 0.071 Uiso 1 1 calc R . .
H19B H 0.2099 0.0014 0.9088 0.071 Uiso 1 1 calc R . .
C20 C 0.2449(3) 0.0345(4) 0.98503(19) 0.0739(16) Uani 1 1 d . . .
H20A H 0.2549 -0.0258 0.9971 0.089 Uiso 1 1 calc R . .
H20B H 0.2840 0.0723 1.0053 0.089 Uiso 1 1 calc R . .
C21 C 0.1670(3) 0.0626(5) 0.9928(2) 0.091(2) Uani 1 1 d . . .
H21A H 0.1286 0.0212 0.9750 0.109 Uiso 1 1 calc R . .
H21B H 0.1550 0.1204 0.9772 0.109 Uiso 1 1 calc R . .
C22 C 0.1619(3) 0.0667(5) 1.0493(2) 0.114(3) Uani 1 1 d . . .
H22A H 0.1776 0.0110 1.0656 0.171 Uiso 1 1 calc R . .
H22B H 0.1098 0.0791 1.0521 0.171 Uiso 1 1 calc R . .
H22C H 0.1953 0.1127 1.0662 0.171 Uiso 1 1 calc R . .
C27 C 0.3170(3) 0.0272(4) 0.85661(16) 0.0592(13) Uani 1 1 d . . .
H27A H 0.2777 -0.0140 0.8399 0.071 Uiso 1 1 calc R . .
H27B H 0.2978 0.0865 0.8476 0.071 Uiso 1 1 calc R . .
C28 C 0.3882(3) 0.0133(4) 0.83426(17) 0.0652(14) Uani 1 1 d . . .
H28A H 0.4275 0.0557 0.8495 0.078 Uiso 1 1 calc R . .
H28B H 0.4084 -0.0456 0.8430 0.078 Uiso 1 1 calc R . .
C29 C 0.3704(4) 0.0243(4) 0.77637(19) 0.0883(19) Uani 1 1 d . . .
H29A H 0.3488 0.0827 0.7679 0.106 Uiso 1 1 calc R . .
H29B H 0.3316 -0.0189 0.7613 0.106 Uiso 1 1 calc R . .
C30 C 0.4407(4) 0.0129(5) 0.7523(2) 0.110(2) Uani 1 1 d . . .
H30A H 0.4779 0.0580 0.7652 0.164 Uiso 1 1 calc R . .
H30B H 0.4258 0.0177 0.7152 0.164 Uiso 1 1 calc R . .
H30C H 0.4632 -0.0443 0.7613 0.164 Uiso 1 1 calc R . .
C35 C 0.7253(4) 0.0391(5) 0.3947(3) 0.103(2) Uani 1 1 d . . .
H35A H 0.6987 0.0760 0.3664 0.124 Uiso 1 1 calc R . .
H35B H 0.7267 -0.0205 0.3813 0.124 Uiso 1 1 calc R . .
C36 C 0.6807(4) 0.0379(5) 0.4344(3) 0.110(2) Uani 1 1 d . . .
H36A H 0.6707 0.0982 0.4440 0.132 Uiso 1 1 calc R . .
H36B H 0.7096 0.0083 0.4650 0.132 Uiso 1 1 calc R . .
C37 C 0.6018(4) -0.0115(5) 0.4150(3) 0.112(2) Uani 1 1 d . . .
H37A H 0.5742 0.0160 0.3833 0.135 Uiso 1 1 calc R . .
H37B H 0.6117 -0.0727 0.4074 0.135 Uiso 1 1 calc R . .
C38 C 0.5570(4) -0.0081(7) 0.4527(3) 0.163(4) Uani 1 1 d . . .
H38A H 0.5865 -0.0295 0.4851 0.244 Uiso 1 1 calc R . .
H38B H 0.5120 -0.0442 0.4422 0.244 Uiso 1 1 calc R . .
H38C H 0.5416 0.0520 0.4569 0.244 Uiso 1 1 calc R . .
C43 C 0.8089(4) 0.1672(4) 0.4280(2) 0.0866(18) Uani 1 1 d . . .
H43A H 0.7762 0.2008 0.4006 0.104 Uiso 1 1 calc R . .
H43B H 0.7855 0.1701 0.4583 0.104 Uiso 1 1 calc R . .
C44 C 0.8834(4) 0.2113(5) 0.4408(3) 0.103(2) Uani 1 1 d . . .
H44A H 0.9048 0.2169 0.4098 0.124 Uiso 1 1 calc R . .
H44B H 0.9188 0.1761 0.4659 0.124 Uiso 1 1 calc R . .
C45 C 0.8747(4) 0.3043(5) 0.4637(3) 0.103(2) Uani 1 1 d . . .
H45A H 0.8357 0.3376 0.4401 0.123 Uiso 1 1 calc R . .
H45B H 0.8582 0.2985 0.4965 0.123 Uiso 1 1 calc R . .
C46 C 0.9497(4) 0.3524(5) 0.4718(3) 0.128(3) Uani 1 1 d . . .
H46A H 0.9871 0.3217 0.4972 0.192 Uiso 1 1 calc R . .
H46B H 0.9430 0.4113 0.4838 0.192 Uiso 1 1 calc R . .
H46C H 0.9672 0.3551 0.4396 0.192 Uiso 1 1 calc R . .
N1 N 0.15826(17) 0.1495(2) 0.18039(11) 0.0339(7) Uani 1 1 d . . .
N2 N 0.13495(16) 0.0619(2) 0.18222(11) 0.0339(7) Uani 1 1 d . . .
N3 N -0.0376(2) 0.1628(3) 0.11293(15) 0.0597(11) Uani 1 1 d . . .
N4 N 0.15003(17) -0.0269(2) 0.27727(12) 0.0368(8) Uani 1 1 d . . .
N5 N 0.18330(17) 0.0138(2) 0.32323(12) 0.0352(8) Uani 1 1 d . . .
N6 N 0.0120(2) -0.0718(3) 0.35574(18) 0.0561(10) Uani 1 1 d . . .
N7 N 0.22339(17) 0.1908(2) 0.31945(12) 0.0339(7) Uani 1 1 d . . .
N8 N 0.21568(17) 0.2354(2) 0.27291(12) 0.0348(8) Uani 1 1 d . . .
N9 N 0.0974(2) 0.3682(3) 0.33795(17) 0.0579(11) Uani 1 1 d . . .
N10 N 0.30129(16) 0.0981(2) 0.17502(11) 0.0353(8) Uani 1 1 d . . .
N11 N 0.27766(17) 0.0108(2) 0.17566(12) 0.0365(8) Uani 1 1 d . . .
N12 N 0.4125(2) -0.0027(4) 0.09226(15) 0.0623(12) Uani 1 1 d . . .
N13 N 0.28931(18) -0.0797(2) 0.26939(12) 0.0395(8) Uani 1 1 d . . .
N14 N 0.32335(17) -0.0350(2) 0.31392(12) 0.0378(8) Uani 1 1 d . . .
N15 N 0.4347(3) -0.2333(4) 0.3252(2) 0.0813(14) Uani 1 1 d . . .
N16 N 0.36655(16) 0.1432(2) 0.31332(12) 0.0358(8) Uani 1 1 d . . .
N17 N 0.35841(17) 0.1896(2) 0.26714(12) 0.0358(8) Uani 1 1 d . . .
N18 N 0.5523(2) 0.2430(3) 0.32818(19) 0.0667(12) Uani 1 1 d . . .
N19 N 0.1661(2) -0.1226(2) 0.18598(13) 0.0479(9) Uani 1 1 d . . .
N20 N 0.3078(2) 0.0776(2) 0.39910(13) 0.0444(9) Uani 1 1 d . . .
N21 N 0.2715(2) 0.2848(3) 0.18198(14) 0.0475(9) Uani 1 1 d . . .
N22 N 0.3266(2) 0.0162(3) 0.91468(13) 0.0514(9) Uani 1 1 d . . .
N23 N 0.8076(2) 0.0723(3) 0.41078(16) 0.0639(11) Uani 1 1 d . . .
O1 O -0.0497(2) 0.2406(3) 0.10030(17) 0.0946(14) Uani 1 1 d . . .
O2 O -0.08563(18) 0.1049(3) 0.10257(14) 0.0798(11) Uani 1 1 d . . .
O3 O -0.04334(18) -0.1080(2) 0.32885(14) 0.0711(10) Uani 1 1 d . . .
O4 O 0.0151(2) -0.0534(3) 0.40176(15) 0.0786(11) Uani 1 1 d . . .
O5 O 0.07798(19) 0.3556(3) 0.37906(14) 0.0797(11) Uani 1 1 d . . .
O6 O 0.0774(2) 0.4323(3) 0.30978(15) 0.0818(12) Uani 1 1 d . . .
O7 O 0.4517(2) 0.0550(3) 0.07743(14) 0.0773(11) Uani 1 1 d . . .
O8 O 0.4126(2) -0.0793(3) 0.07771(16) 0.0980(14) Uani 1 1 d . . .
O9 O 0.4239(3) -0.3006(3) 0.29937(19) 0.1096(16) Uani 1 1 d . . .
O10 O 0.4877(3) -0.2240(3) 0.3621(2) 0.1260(19) Uani 1 1 d . . .
O11 O 0.5931(2) 0.2093(3) 0.36564(19) 0.1041(15) Uani 1 1 d . . .
O12 O 0.5732(2) 0.3026(3) 0.30329(16) 0.0967(14) Uani 1 1 d . . .
O13 O 0.09750(19) -0.1401(2) 0.17996(13) 0.0672(9) Uani 1 1 d . . .
O14 O 0.2092(2) -0.1736(2) 0.16825(14) 0.0745(10) Uani 1 1 d . . .
O15 O 0.26418(19) 0.1029(2) 0.42711(11) 0.0663(10) Uani 1 1 d . . .
O16 O 0.37218(18) 0.0515(2) 0.41980(12) 0.0706(10) Uani 1 1 d . . .
O17 O 0.2232(2) 0.3439(2) 0.17707(14) 0.0695(10) Uani 1 1 d . . .
O18 O 0.3289(2) 0.2970(2) 0.16385(15) 0.0813(11) Uani 1 1 d . . .
O19 O 0.24913(13) 0.07967(16) 0.25519(9) 0.0333(6) 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'
Co Co 0.3494 0.9721 '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
C40 C39 N23 121.6(6) . . ?
C40 C39 H39A 106.9 . . ?
N23 C39 H39A 106.9 . . ?
C40 C39 H39B 106.9 . . ?
N23 C39 H39B 106.9 . . ?
H39A C39 H39B 106.7 . . ?
C39 C40 C41 110.8(7) . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C40 114.6(9) . . ?
C42 C41 H41A 108.6 . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C40 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C47 N23 121.7(6) . . ?
C48 C47 H47A 106.9 . . ?
N23 C47 H47A 106.9 . . ?
C48 C47 H47B 106.9 . . ?
N23 C47 H47B 106.9 . . ?
H47A C47 H47B 106.7 . . ?
C47 C48 C49 113.8(7) . . ?
C47 C48 H48A 108.8 . . ?
C49 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
C49 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 C48 123.5(10) . . ?
C50 C49 H49A 106.5 . . ?
C48 C49 H49A 106.5 . . ?
C50 C49 H49B 106.5 . . ?
C48 C49 H49B 106.5 . . ?
H49A C49 H49B 106.5 . . ?
C49 C50 H50A 120.0 . . ?
C49 C50 H50B 120.0 . . ?
H50A C50 H50B 120.0 . . ?
C32 C31 N22 116.9(4) . . ?
C32 C31 H31A 108.1 . . ?
N22 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
N22 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C33 C32 C31 113.0(5) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 114.5(6) . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C24 C23 N22 115.9(4) . . ?
C24 C23 H23A 108.3 . . ?
N22 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
N22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 C25 110.0(5) . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C24 110.8(10) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O19 Co1 N21 179.92(17) . . ?
O19 Co1 N8 84.21(12) . . ?
N21 Co1 N8 95.80(15) . . ?
O19 Co1 N17 85.31(12) . . ?
N21 Co1 N17 94.62(14) . . ?
N8 Co1 N17 86.71(13) . . ?
O19 Co1 N1 84.67(12) . . ?
N21 Co1 N1 95.41(14) . . ?
N8 Co1 N1 91.20(13) . . ?
N17 Co1 N1 169.92(14) . . ?
O19 Co1 N10 83.56(12) . . ?
N21 Co1 N10 96.43(15) . . ?
N8 Co1 N10 167.77(14) . . ?
N17 Co1 N10 92.42(13) . . ?
N1 Co1 N10 87.54(13) . . ?
O19 Co2 N19 178.99(15) . . ?
O19 Co2 N2 84.66(12) . . ?
N19 Co2 N2 95.30(15) . . ?
O19 Co2 N13 85.12(13) . . ?
N19 Co2 N13 94.94(15) . . ?
N2 Co2 N13 169.74(14) . . ?
O19 Co2 N4 85.33(12) . . ?
N19 Co2 N4 95.67(15) . . ?
N2 Co2 N4 92.66(13) . . ?
N13 Co2 N4 85.74(13) . . ?
O19 Co2 N11 82.96(12) . . ?
N19 Co2 N11 96.03(15) . . ?
N2 Co2 N11 87.57(13) . . ?
N13 Co2 N11 91.94(13) . . ?
N4 Co2 N11 168.22(13) . . ?
O19 Co3 N20 179.74(15) . . ?
O19 Co3 N5 85.63(12) . . ?
N20 Co3 N5 94.50(14) . . ?
O19 Co3 N16 84.59(12) . . ?
N20 Co3 N16 95.28(14) . . ?
N5 Co3 N16 170.22(13) . . ?
O19 Co3 N7 83.50(12) . . ?
N20 Co3 N7 96.27(15) . . ?
N5 Co3 N7 91.73(13) . . ?
N16 Co3 N7 87.22(13) . . ?
O19 Co3 N14 84.29(12) . . ?
N20 Co3 N14 95.95(15) . . ?
N5 Co3 N14 86.31(13) . . ?
N16 Co3 N14 92.66(13) . . ?
N7 Co3 N14 167.74(13) . . ?
N2 C1 C2 107.4(4) . . ?
N2 C1 H1 126.3 . . ?
C2 C1 H1 126.3 . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 N3 126.6(4) . . ?
C1 C2 N3 126.1(4) . . ?
N1 C3 C2 108.3(4) . . ?
N1 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
N5 C4 C5 108.6(4) . . ?
N5 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
C4 C5 C6 106.7(4) . . ?
C4 C5 N6 125.4(4) . . ?
C6 C5 N6 127.9(4) . . ?
N4 C6 C5 108.6(4) . . ?
N4 C6 H6 125.7 . . ?
C5 C6 H6 125.7 . . ?
N8 C7 C8 108.7(4) . . ?
N8 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
C7 C8 C9 106.7(4) . . ?
C7 C8 N9 126.6(4) . . ?
C9 C8 N9 126.6(4) . . ?
N7 C9 C8 107.7(4) . . ?
N7 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
N11 C10 C11 107.9(4) . . ?
N11 C10 H10 126.0 . . ?
C11 C10 H10 126.0 . . ?
C10 C11 C12 107.3(4) . . ?
C10 C11 N12 126.1(5) . . ?
C12 C11 N12 126.6(4) . . ?
N10 C12 C11 107.8(4) . . ?
N10 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
N14 C13 C14 108.7(4) . . ?
N14 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
C13 C14 C15 106.5(4) . . ?
C13 C14 N15 127.8(5) . . ?
C15 C14 N15 125.8(5) . . ?
N13 C15 C14 108.5(4) . . ?
N13 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
N17 C16 C17 108.2(4) . . ?
N17 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
C18 C17 C16 107.1(3) . . ?
C18 C17 N18 126.0(4) . . ?
C16 C17 N18 126.9(4) . . ?
N16 C18 C17 108.2(4) . . ?
N16 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
C20 C19 N22 116.3(4) . . ?
C20 C19 H19A 108.2 . . ?
N22 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
N22 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C21 C20 C19 110.4(4) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 112.7(4) . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C27 N22 116.4(4) . . ?
C28 C27 H27A 108.2 . . ?
N22 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
N22 C27 H27B 108.2 . . ?
H27A C27 H27B 107.3 . . ?
C29 C28 C27 111.0(4) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 112.8(5) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C35 N23 116.2(6) . . ?
C36 C35 H35A 108.2 . . ?
N23 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
N23 C35 H35B 108.2 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 C37 110.7(6) . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C36 110.3(7) . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C43 N23 117.6(5) . . ?
C44 C43 H43A 107.9 . . ?
N23 C43 H43A 107.9 . . ?
C44 C43 H43B 107.9 . . ?
N23 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
C43 C44 C45 110.4(6) . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C45 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 110.0(6) . . ?
C46 C45 H45A 109.7 . . ?
C44 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
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 . . ?
C3 N1 N2 108.3(3) . . ?
C3 N1 Co1 134.8(3) . . ?
N2 N1 Co1 116.4(2) . . ?
C1 N2 N1 108.7(3) . . ?
C1 N2 Co2 134.7(3) . . ?
N1 N2 Co2 116.4(2) . . ?
O2 N3 O1 123.6(4) . . ?
O2 N3 C2 118.5(4) . . ?
O1 N3 C2 117.9(4) . . ?
C6 N4 N5 108.2(3) . . ?
C6 N4 Co2 136.8(3) . . ?
N5 N4 Co2 115.1(2) . . ?
C4 N5 N4 108.0(3) . . ?
C4 N5 Co3 134.7(3) . . ?
N4 N5 Co3 117.3(2) . . ?
O3 N6 O4 122.9(4) . . ?
O3 N6 C5 118.8(4) . . ?
O4 N6 C5 118.3(4) . . ?
C9 N7 N8 108.5(3) . . ?
C9 N7 Co3 134.1(3) . . ?
N8 N7 Co3 116.7(2) . . ?
C7 N8 N7 108.4(3) . . ?
C7 N8 Co1 135.0(3) . . ?
N7 N8 Co1 116.0(2) . . ?
O5 N9 O6 124.2(4) . . ?
O5 N9 C8 118.4(5) . . ?
O6 N9 C8 117.4(4) . . ?
C12 N10 N11 108.7(3) . . ?
C12 N10 Co1 135.3(3) . . ?
N11 N10 Co1 115.8(2) . . ?
C10 N11 N10 108.3(3) . . ?
C10 N11 Co2 134.5(3) . . ?
N10 N11 Co2 116.8(2) . . ?
O8 N12 O7 122.7(4) . . ?
O8 N12 C11 118.4(5) . . ?
O7 N12 C11 118.9(5) . . ?
C15 N13 N14 108.3(3) . . ?
C15 N13 Co2 135.0(3) . . ?
N14 N13 Co2 116.6(2) . . ?
C13 N14 N13 108.0(3) . . ?
C13 N14 Co3 136.4(3) . . ?
N13 N14 Co3 115.6(2) . . ?
O10 N15 O9 123.4(5) . . ?
O10 N15 C14 117.6(6) . . ?
O9 N15 C14 119.0(5) . . ?
C18 N16 N17 108.4(3) . . ?
C18 N16 Co3 134.9(3) . . ?
N17 N16 Co3 116.7(2) . . ?
C16 N17 N16 108.1(3) . . ?
C16 N17 Co1 135.9(3) . . ?
N16 N17 Co1 115.9(2) . . ?
O11 N18 O12 123.7(4) . . ?
O11 N18 C17 118.4(5) . . ?
O12 N18 C17 118.0(5) . . ?
O13 N19 O14 119.1(4) . . ?
O13 N19 Co2 121.5(3) . . ?
O14 N19 Co2 119.4(3) . . ?
O16 N20 O15 118.3(3) . . ?
O16 N20 Co3 119.8(3) . . ?
O15 N20 Co3 121.9(3) . . ?
O18 N21 O17 117.8(4) . . ?
O18 N21 Co1 120.9(3) . . ?
O17 N21 Co1 121.2(3) . . ?
C27 N22 C23 110.6(4) . . ?
C27 N22 C31 111.2(3) . . ?
C23 N22 C31 107.3(3) . . ?
C27 N22 C19 106.6(3) . . ?
C23 N22 C19 110.7(3) . . ?
C31 N22 C19 110.5(4) . . ?
C39 N23 C43 111.8(5) . . ?
C39 N23 C35 110.0(4) . . ?
C43 N23 C35 110.7(4) . . ?
C39 N23 C47 106.3(4) . . ?
C43 N23 C47 110.2(4) . . ?
C35 N23 C47 107.7(5) . . ?
Co1 O19 Co2 120.85(13) . . ?
Co1 O19 Co3 120.02(13) . . ?
Co2 O19 Co3 119.12(14) . . ?
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
C39 C40 1.423(8) . ?
C39 N23 1.491(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.514(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.359(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C47 C48 1.428(8) . ?
C47 N23 1.533(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.497(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.294(11) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9300 . ?
C50 H50B 0.9300 . ?
C31 C32 1.504(6) . ?
C31 N22 1.522(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.503(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.484(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C23 C24 1.516(7) . ?
C23 N22 1.520(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.558(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.382(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Co1 O19 1.784(2) . ?
Co1 N21 1.928(4) . ?
Co1 N8 1.932(3) . ?
Co1 N17 1.933(3) . ?
Co1 N1 1.935(3) . ?
Co1 N10 1.938(3) . ?
Co2 O19 1.788(2) . ?
Co2 N19 1.918(4) . ?
Co2 N2 1.926(3) . ?
Co2 N13 1.932(3) . ?
Co2 N4 1.947(3) . ?
Co2 N11 1.948(3) . ?
Co3 O19 1.793(2) . ?
Co3 N20 1.922(3) . ?
Co3 N5 1.925(3) . ?
Co3 N16 1.931(3) . ?
Co3 N7 1.941(3) . ?
Co3 N14 1.942(3) . ?
C1 N2 1.327(4) . ?
C1 C2 1.389(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.380(5) . ?
C2 N3 1.422(5) . ?
C3 N1 1.319(4) . ?
C3 H3 0.9300 . ?
C4 N5 1.322(5) . ?
C4 C5 1.367(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(6) . ?
C5 N6 1.423(5) . ?
C6 N4 1.318(5) . ?
C6 H6 0.9300 . ?
C7 N8 1.325(5) . ?
C7 C8 1.376(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(6) . ?
C8 N9 1.426(5) . ?
C9 N7 1.334(5) . ?
C9 H9 0.9300 . ?
C10 N11 1.325(5) . ?
C10 C11 1.382(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(6) . ?
C11 N12 1.417(5) . ?
C12 N10 1.324(5) . ?
C12 H12 0.9300 . ?
C13 N14 1.319(5) . ?
C13 C14 1.372(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(6) . ?
C14 N15 1.418(6) . ?
C15 N13 1.316(5) . ?
C15 H15 0.9300 . ?
C16 N17 1.321(5) . ?
C16 C17 1.375(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(6) . ?
C17 N18 1.433(5) . ?
C18 N16 1.318(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.512(6) . ?
C19 N22 1.530(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.496(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.508(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C27 C28 1.511(6) . ?
C27 N22 1.511(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.500(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.517(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C35 C36 1.431(9) . ?
C35 N23 1.518(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.574(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.391(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C43 C44 1.457(8) . ?
C43 N23 1.503(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.549(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.490(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
N1 N2 1.390(4) . ?
N3 O2 1.213(5) . ?
N3 O1 1.229(5) . ?
N4 N5 1.378(4) . ?
N6 O3 1.216(5) . ?
N6 O4 1.231(5) . ?
N7 N8 1.380(4) . ?
N9 O5 1.214(5) . ?
N9 O6 1.227(5) . ?
N10 N11 1.386(4) . ?
N12 O8 1.219(5) . ?
N12 O7 1.226(5) . ?
N13 N14 1.380(4) . ?
N15 O10 1.214(6) . ?
N15 O9 1.216(6) . ?
N16 N17 1.384(4) . ?
N18 O11 1.210(5) . ?
N18 O12 1.214(5) . ?
N19 O13 1.221(4) . ?
N19 O14 1.241(4) . ?
N20 O16 1.225(4) . ?
N20 O15 1.230(4) . ?
N21 O18 1.221(4) . ?
N21 O17 1.224(4) . ?
