#------------------------------------------------------------------------------
#$Date: 2017-03-29 17:58:49 +0300 (Wed, 29 Mar 2017) $
#$Revision: 194591 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/65/4086529.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_4086529
loop_
_publ_author_name
'Thorp-Greenwood, Flora L.'
'Pritchard, Victoria E.'
'Coogan, Michael P.'
'Hardie, Michaele J.'
_publ_section_title
;
 Tris(rheniumfac-tricarbonyl) Polypyridine Functionalized
 Cyclotriguaiacylene Ligands with Rich and Varied Emission
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1632
_journal_paper_doi               10.1021/acs.organomet.6b00099
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C64 H64 N6 O7'
_chemical_formula_weight         1029.21
_chemical_name_systematic
;
tris(4-[4-methyl-2,2'-bipyridyl]methyl)cyclotriguaiacylene ether clathrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2b'
_symmetry_space_group_name_H-M   'P b n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.308(2)
_cell_length_b                   34.568(10)
_cell_length_c                   33.811(9)
_cell_measurement_reflns_used    2639
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.2460
_cell_measurement_theta_min      4.6560
_cell_volume                     10879(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Agilent Supernova'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1955
_diffrn_reflns_av_sigmaI/netI    0.1471
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23412
_diffrn_reflns_theta_full        45.00
_diffrn_reflns_theta_max         45.00
_diffrn_reflns_theta_min         4.68
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.8795
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.010
_refine_diff_density_min         -0.003
_refine_diff_density_rms         0.001
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.2134
_refine_ls_R_factor_gt           0.1251
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1369P)²+0.0171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3031
_refine_ls_wR_factor_ref         0.3706
_reflns_number_gt                2045
_reflns_number_total             4392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00099_si_002.cif
_cod_data_source_block           c:
_cod_depositor_comments
;
 Replacing the "&#x0092;" substring with the "'" symbol in the
 _chemical_name_systematic data items value.

 Antanas Vaitkus,
 2017-03-29

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_sg_symbol_H-M      Pbna
_cod_database_code               4086529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x, y-1/2, z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0461(12) 0.0916(3) 0.6332(4) 0.170(4) Uani 1 1 d . . .
O2 O -0.0195(12) 0.1398(4) 0.6903(3) 0.176(4) Uani 1 1 d . . .
O3 O -0.0071(15) 0.0590(4) 0.8808(3) 0.194(5) Uani 1 1 d . . .
O4 O -0.0122(10) -0.0142(3) 0.8935(3) 0.162(4) Uani 1 1 d . . .
O5 O -0.0160(15) -0.1436(4) 0.7301(4) 0.222(6) Uani 1 1 d . . .
O6 O -0.0251(13) -0.1159(3) 0.6586(5) 0.175(4) Uani 1 1 d . . .
O7 O 0.718(2) 0.1849(4) 0.5618(4) 0.241(6) Uani 1 1 d . . .
N1 N -0.293(3) 0.2604(6) 0.6983(5) 0.210(7) Uani 1 1 d . . .
N2 N -0.546(2) 0.1812(4) 0.6790(4) 0.181(6) Uani 1 1 d . . .
N3 N -0.2969(17) -0.0835(4) 0.9975(4) 0.163(5) Uani 1 1 d . . .
N4 N -0.542(2) -0.0249(4) 0.9419(4) 0.170(5) Uani 1 1 d . . .
N5 N -0.316(2) -0.1692(4) 0.5448(6) 0.191(6) Uani 1 1 d . . .
N6 N -0.555(2) -0.1525(4) 0.6281(5) 0.178(5) Uani 1 1 d . . .
C1 C 0.206(2) -0.0563(7) 0.7441(6) 0.174(6) Uani 1 1 d . . .
C2 C 0.139(2) -0.0902(7) 0.7527(7) 0.179(7) Uani 1 1 d . . .
H2 H 0.1488 -0.1012 0.7783 0.215 Uiso 1 1 calc R . .
C3 C 0.058(2) -0.1089(7) 0.7243(8) 0.182(7) Uani 1 1 d . . .
C4 C 0.053(2) -0.0938(7) 0.6859(8) 0.180(6) Uani 1 1 d . . .
C5 C 0.121(2) -0.0618(6) 0.6759(5) 0.159(5) Uani 1 1 d . . .
H5 H 0.1203 -0.0525 0.6494 0.190 Uiso 1 1 calc R . .
C6 C 0.1964(19) -0.0413(5) 0.7069(7) 0.166(6) Uani 1 1 d . . .
C7 C 0.2748(17) -0.0054(7) 0.6927(5) 0.186(7) Uani 1 1 d . . .
H7A H 0.3654 -0.0031 0.7079 0.224 Uiso 1 1 calc R . .
H7B H 0.3011 -0.0092 0.6646 0.224 Uiso 1 1 calc R . .
C8 C 0.1961(19) 0.0323(7) 0.6960(7) 0.174(6) Uani 1 1 d . . .
C9 C 0.110(2) 0.0440(6) 0.6630(5) 0.168(6) Uani 1 1 d . . .
H9 H 0.1002 0.0275 0.6406 0.202 Uiso 1 1 calc R . .
C10 C 0.0423(18) 0.0793(7) 0.6640(5) 0.166(6) Uani 1 1 d . . .
C11 C 0.055(2) 0.1062(6) 0.6949(6) 0.160(6) Uani 1 1 d . . .
C12 C 0.140(2) 0.0937(7) 0.7265(5) 0.179(7) Uani 1 1 d . . .
H12 H 0.1496 0.1104 0.7486 0.215 Uiso 1 1 calc R . .
C13 C 0.2116(19) 0.0578(8) 0.7278(6) 0.169(6) Uani 1 1 d . . .
C14 C 0.3019(18) 0.0495(6) 0.7645(5) 0.201(7) Uani 1 1 d . . .
H14A H 0.3364 0.0744 0.7755 0.241 Uiso 1 1 calc R . .
H14B H 0.3873 0.0343 0.7566 0.241 Uiso 1 1 calc R . .
C15 C 0.2207(18) 0.0272(10) 0.7974(5) 0.183(8) Uani 1 1 d . . .
C16 C 0.143(2) 0.0536(6) 0.8216(7) 0.183(7) Uani 1 1 d . . .
H16 H 0.1437 0.0807 0.8165 0.220 Uiso 1 1 calc R . .
C17 C 0.066(2) 0.0378(6) 0.8535(6) 0.167(6) Uani 1 1 d . . .
C18 C 0.0684(18) -0.0002(7) 0.8610(5) 0.153(5) Uani 1 1 d . . .
C19 C 0.1400(19) -0.0259(5) 0.8359(6) 0.173(6) Uani 1 1 d . . .
H19 H 0.1341 -0.0528 0.8411 0.208 Uiso 1 1 calc R . .
C20 C 0.222(2) -0.0128(7) 0.8027(7) 0.187(9) Uani 1 1 d . . .
C21 C 0.300(2) -0.0387(7) 0.7761(6) 0.226(10) Uani 1 1 d . . .
H21A H 0.3433 -0.0598 0.7919 0.271 Uiso 1 1 calc R . .
H21B H 0.3791 -0.0241 0.7635 0.271 Uiso 1 1 calc R . .
C22 C -0.030(3) -0.1568(5) 0.7696(6) 0.267(12) Uani 1 1 d . . .
H22A H 0.0648 -0.1648 0.7795 0.401 Uiso 1 1 calc R . .
H22B H -0.0959 -0.1788 0.7705 0.401 Uiso 1 1 calc R . .
H22C H -0.0670 -0.1358 0.7861 0.401 Uiso 1 1 calc R . .
C23 C -0.0331(18) -0.1000(5) 0.6199(7) 0.180(6) Uani 1 1 d . . .
H23A H 0.0643 -0.0989 0.6082 0.216 Uiso 1 1 calc R . .
H23B H -0.0711 -0.0733 0.6214 0.216 Uiso 1 1 calc R . .
C24 C -0.130(3) -0.1245(5) 0.5940(8) 0.175(6) Uani 1 1 d . . .
C25 C -0.093(2) -0.1383(5) 0.5572(8) 0.188(7) Uani 1 1 d . . .
H25 H -0.0002 -0.1319 0.5475 0.225 Uiso 1 1 calc R . .
C26 C -0.181(3) -0.1610(6) 0.5330(7) 0.204(8) Uani 1 1 d . . .
H26 H -0.1459 -0.1706 0.5084 0.245 Uiso 1 1 calc R . .
C27 C -0.356(2) -0.1562(6) 0.5807(8) 0.172(6) Uani 1 1 d . . .
C28 C -0.269(3) -0.1348(5) 0.6067(6) 0.174(6) Uani 1 1 d . . .
H28 H -0.3024 -0.1275 0.6322 0.209 Uiso 1 1 calc R . .
C29 C -0.511(2) -0.1651(5) 0.5944(8) 0.174(7) Uani 1 1 d . . .
C30 C -0.590(3) -0.1864(6) 0.5670(6) 0.182(7) Uani 1 1 d . . .
H30 H -0.5469 -0.1959 0.5435 0.218 Uiso 1 1 calc R . .
C31 C -0.735(3) -0.1933(4) 0.5752(6) 0.173(7) Uani 1 1 d . . .
C32 C -0.7862(19) -0.1803(5) 0.6105(7) 0.177(6) Uani 1 1 d . . .
H32 H -0.8835 -0.1852 0.6174 0.212 Uiso 1 1 calc R . .
C33 C -0.701(3) -0.1605(5) 0.6360(6) 0.180(6) Uani 1 1 d . . .
H33 H -0.7408 -0.1516 0.6602 0.216 Uiso 1 1 calc R . .
C34 C -0.8308(17) -0.2162(5) 0.5476(5) 0.195(6) Uani 1 1 d . . .
H34A H -0.7954 -0.2428 0.5456 0.292 Uiso 1 1 calc R . .
H34B H -0.8302 -0.2041 0.5213 0.292 Uiso 1 1 calc R . .
H34C H -0.9291 -0.2164 0.5580 0.292 Uiso 1 1 calc R . .
C35 C -0.0872(18) 0.0628(5) 0.6057(5) 0.188(6) Uani 1 1 d . . .
H35A H -0.0012 0.0508 0.5943 0.282 Uiso 1 1 calc R . .
H35B H -0.1446 0.0745 0.5846 0.282 Uiso 1 1 calc R . .
H35C H -0.1445 0.0430 0.6192 0.282 Uiso 1 1 calc R . .
C36 C -0.017(2) 0.1655(6) 0.7229(5) 0.183(7) Uani 1 1 d . . .
H36A H 0.0812 0.1759 0.7269 0.220 Uiso 1 1 calc R . .
H36B H -0.0472 0.1520 0.7474 0.220 Uiso 1 1 calc R . .
C37 C -0.121(3) 0.1978(6) 0.7130(5) 0.190(8) Uani 1 1 d . . .
C38 C -0.072(3) 0.2360(9) 0.7195(5) 0.195(7) Uani 1 1 d . . .
H38 H 0.0225 0.2407 0.7286 0.235 Uiso 1 1 calc R . .
C39 C -0.162(3) 0.2657(7) 0.7126(7) 0.196(8) Uani 1 1 d . . .
H39 H -0.1305 0.2912 0.7182 0.236 Uiso 1 1 calc R . .
C40 C -0.354(3) 0.2249(7) 0.6920(5) 0.186(8) Uani 1 1 d . . .
C41 C -0.262(3) 0.1940(8) 0.6990(5) 0.188(8) Uani 1 1 d . . .
H41 H -0.2967 0.1687 0.6940 0.225 Uiso 1 1 calc R . .
C42 C -0.502(2) 0.2193(9) 0.6782(5) 0.178(7) Uani 1 1 d . . .
C43 C -0.594(4) 0.2499(5) 0.6684(6) 0.206(8) Uani 1 1 d . . .
H43 H -0.5593 0.2757 0.6710 0.247 Uiso 1 1 calc R . .
C44 C -0.731(3) 0.2444(9) 0.6553(6) 0.204(9) Uani 1 1 d . . .
C45 C -0.769(2) 0.2064(8) 0.6572(5) 0.202(7) Uani 1 1 d . . .
H45 H -0.8661 0.2005 0.6505 0.242 Uiso 1 1 calc R . .
C46 C -0.685(2) 0.1757(6) 0.6677(6) 0.189(7) Uani 1 1 d . . .
H46 H -0.7233 0.1503 0.6670 0.227 Uiso 1 1 calc R . .
C47 C -0.828(2) 0.2771(6) 0.6446(7) 0.277(12) Uani 1 1 d . . .
H47A H -0.7852 0.2921 0.6229 0.416 Uiso 1 1 calc R . .
H47B H -0.8415 0.2939 0.6676 0.416 Uiso 1 1 calc R . .
H47C H -0.9211 0.2668 0.6361 0.416 Uiso 1 1 calc R . .
C48 C -0.015(3) 0.0985(6) 0.8740(6) 0.307(15) Uani 1 1 d . . .
H48A H 0.0817 0.1089 0.8704 0.460 Uiso 1 1 calc R . .
H48B H -0.0613 0.1111 0.8966 0.460 Uiso 1 1 calc R . .
H48C H -0.0721 0.1032 0.8501 0.460 Uiso 1 1 calc R . .
C49 C -0.0160(17) -0.0545(5) 0.8999(4) 0.168(5) Uani 1 1 d . . .
H49A H 0.0820 -0.0643 0.9054 0.201 Uiso 1 1 calc R . .
H49B H -0.0529 -0.0678 0.8760 0.201 Uiso 1 1 calc R . .
C50 C -0.113(2) -0.0629(5) 0.9348(4) 0.150(5) Uani 1 1 d . . .
C51 C -0.073(2) -0.0875(4) 0.9651(6) 0.168(6) Uani 1 1 d . . .
H51 H 0.0206 -0.0982 0.9649 0.202 Uiso 1 1 calc R . .
C52 C -0.163(3) -0.0969(5) 0.9948(6) 0.178(6) Uani 1 1 d . . .
H52 H -0.1298 -0.1140 1.0149 0.214 Uiso 1 1 calc R . .
C53 C -0.342(2) -0.0580(5) 0.9679(5) 0.155(5) Uani 1 1 d . . .
C54 C -0.254(2) -0.0481(5) 0.9371(5) 0.164(5) Uani 1 1 d . . .
H54 H -0.2882 -0.0311 0.9171 0.197 Uiso 1 1 calc R . .
C55 C -0.4973(19) -0.0464(5) 0.9720(6) 0.151(5) Uani 1 1 d . . .
C56 C -0.579(3) -0.0562(4) 1.0046(5) 0.167(6) Uani 1 1 d . . .
H56 H -0.5383 -0.0708 1.0255 0.200 Uiso 1 1 calc R . .
C57 C -0.720(3) -0.0444(5) 1.0064(6) 0.166(6) Uani 1 1 d . . .
C58 C -0.768(2) -0.0228(5) 0.9768(7) 0.174(6) Uani 1 1 d . . .
H58 H -0.8635 -0.0130 0.9775 0.208 Uiso 1 1 calc R . .
C59 C -0.680(3) -0.0142(5) 0.9448(6) 0.176(6) Uani 1 1 d . . .
H59 H -0.7201 0.0002 0.9236 0.212 Uiso 1 1 calc R . .
C60 C -0.8031(19) -0.0544(5) 1.0418(5) 0.188(6) Uani 1 1 d . . .
H60A H -0.8515 -0.0313 1.0519 0.282 Uiso 1 1 calc R . .
H60B H -0.7383 -0.0646 1.0621 0.282 Uiso 1 1 calc R . .
H60C H -0.8749 -0.0741 1.0351 0.282 Uiso 1 1 calc R . .
C61 C 0.574(4) 0.2008(7) 0.5775(9) 0.277(15) Uani 1 1 d . . .
H61A H 0.5391 0.1826 0.5980 0.332 Uiso 1 1 calc R . .
H61B H 0.5941 0.2257 0.5909 0.332 Uiso 1 1 calc R . .
C62 C 0.463(3) 0.2069(9) 0.5514(7) 0.275(15) Uani 1 1 d . . .
H62A H 0.5009 0.2182 0.5269 0.413 Uiso 1 1 calc R . .
H62B H 0.3932 0.2247 0.5633 0.413 Uiso 1 1 calc R . .
H62C H 0.4160 0.1822 0.5454 0.413 Uiso 1 1 calc R . .
C63 C 0.845(3) 0.1765(8) 0.5877(8) 0.279(12) Uani 1 1 d . . .
H63A H 0.8781 0.2003 0.6012 0.335 Uiso 1 1 calc R . .
H63B H 0.8206 0.1568 0.6078 0.335 Uiso 1 1 calc R . .
C64 C 0.950(3) 0.1626(6) 0.5612(6) 0.296(15) Uani 1 1 d . . .
H64A H 0.9082 0.1422 0.5446 0.443 Uiso 1 1 calc R . .
H64B H 1.0311 0.1521 0.5762 0.443 Uiso 1 1 calc R . .
H64C H 0.9832 0.1839 0.5443 0.443 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C10 O1 C35 115.8(14) . .
C11 O2 C36 116.0(15) . .
C17 O3 C48 116.4(16) . .
C49 O4 C18 117.9(13) . .
C3 O5 C22 116.9(18) . .
C4 O6 C23 115.0(15) . .
C63 O7 C61 124(2) . .
C39 N1 C40 124(2) . .
C46 N2 C42 114.0(17) . .
C52 N3 C53 116.9(15) . .
C55 N4 C59 113.4(16) . .
C27 N5 C26 116.9(19) . .
C29 N6 C33 114.2(17) . .
C2 C1 C6 120(2) . .
C2 C1 C21 117(2) . .
C6 C1 C21 123(2) . .
C1 C2 C3 120(2) . .
C2 C3 O5 125(2) . .
C2 C3 C4 119(2) . .
O5 C3 C4 116(3) . .
C5 C4 C3 122(2) . .
C5 C4 O6 122(2) . .
C3 C4 O6 115(2) . .
C4 C5 C6 117.2(18) . .
C1 C6 C5 121.0(18) . .
C1 C6 C7 125(2) . .
C5 C6 C7 113.9(18) . .
C8 C7 C6 117.0(13) . .
C13 C8 C9 118.7(19) . .
C13 C8 C7 124(2) . .
C9 C8 C7 117(2) . .
C10 C9 C8 119.2(17) . .
C9 C10 O1 121.6(19) . .
C9 C10 C11 124.6(18) . .
O1 C10 C11 114(2) . .
O2 C11 C12 129.8(18) . .
O2 C11 C10 116(2) . .
C12 C11 C10 114.3(19) . .
C11 C12 C13 124.4(17) . .
C8 C13 C12 118.9(18) . .
C8 C13 C14 124(2) . .
C12 C13 C14 117(2) . .
C13 C14 C15 114.1(13) . .
C20 C15 C16 124.6(19) . .
C20 C15 C14 126(2) . .
C16 C15 C14 110(3) . .
C17 C16 C15 116.8(18) . .
C18 C17 O3 114(2) . .
C18 C17 C16 121.2(19) . .
O3 C17 C16 124(2) . .
C17 C18 C19 121.2(17) . .
C17 C18 O4 118(2) . .
C19 C18 O4 120.5(18) . .
C18 C19 C20 122.0(17) . .
C15 C20 C19 114(2) . .
C15 C20 C21 122(2) . .
C19 C20 C21 124(2) . .
C20 C21 C1 113.5(15) . .
O6 C23 C24 110.2(16) . .
C25 C24 C28 115(2) . .
C25 C24 C23 124(2) . .
C28 C24 C23 121(2) . .
C24 C25 C26 125(2) . .
N5 C26 C25 119(2) . .
N5 C27 C28 125.6(18) . .
N5 C27 C29 117(2) . .
C28 C27 C29 117(2) . .
C24 C28 C27 118.1(19) . .
N6 C29 C30 126.6(19) . .
N6 C29 C27 120(2) . .
C30 C29 C27 114(2) . .
C29 C30 C31 118.0(18) . .
C32 C31 C30 117.2(17) . .
C32 C31 C34 120(2) . .
C30 C31 C34 123(2) . .
C33 C32 C31 121.0(18) . .
C32 C33 N6 122.9(17) . .
O2 C36 C37 106.2(15) . .
C41 C37 C38 116(2) . .
C41 C37 C36 127(2) . .
C38 C37 C36 117(3) . .
C39 C38 C37 119(2) . .
N1 C39 C38 122(2) . .
N1 C40 C41 114(2) . .
N1 C40 C42 124(2) . .
C41 C40 C42 122(2) . .
C40 C41 C37 124(2) . .
N2 C42 C43 123.2(18) . .
N2 C42 C40 113(2) . .
C43 C42 C40 123(3) . .
C44 C43 C42 123(2) . .
C43 C44 C45 111(2) . .
C43 C44 C47 123(3) . .
C45 C44 C47 125(2) . .
C44 C45 C46 127(2) . .
N2 C46 C45 120.9(19) . .
O4 C49 C50 108.8(13) . .
C51 C50 C54 115.8(16) . .
C51 C50 C49 122.2(19) . .
C54 C50 C49 121.9(16) . .
C52 C51 C50 122.2(17) . .
N3 C52 C51 123.1(18) . .
C54 C53 N3 121.5(16) . .
C54 C53 C55 125.2(18) . .
N3 C53 C55 113.1(18) . .
C53 C54 C50 120.4(16) . .
N4 C55 C56 125.2(16) . .
N4 C55 C53 112.3(19) . .
C56 C55 C53 122(2) . .
C57 C56 C55 119.3(17) . .
C58 C57 C56 117.0(17) . .
C58 C57 C60 125(2) . .
C56 C57 C60 118(2) . .
C57 C58 C59 120.5(19) . .
N4 C59 C58 124.5(17) . .
C62 C61 O7 119(3) . .
C64 C63 O7 104(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C10 1.393(17) .
O1 C35 1.415(16) .
O2 C11 1.362(19) .
O2 C36 1.414(16) .
O3 C17 1.361(18) .
O3 C48 1.384(19) .
O4 C49 1.412(15) .
O4 C18 1.417(17) .
O5 C3 1.40(2) .
O5 C22 1.417(17) .
O6 C4 1.40(2) .
O6 C23 1.420(18) .
O7 C63 1.49(2) .
O7 C61 1.54(3) .
N1 C39 1.33(2) .
N1 C40 1.37(2) .
N2 C46 1.358(19) .
N2 C42 1.38(2) .
N3 C52 1.330(18) .
N3 C53 1.398(17) .
N4 C55 1.328(17) .
N4 C59 1.34(2) .
N5 C27 1.35(2) .
N5 C26 1.350(19) .
N6 C29 1.29(2) .
N6 C33 1.41(2) .
C1 C2 1.36(2) .
C1 C6 1.36(2) .
C1 C21 1.52(2) .
C2 C3 1.38(2) .
C3 C4 1.40(2) .
C4 C5 1.32(2) .
C5 C6 1.45(2) .
C6 C7 1.52(2) .
C7 C8 1.50(2) .
C8 C13 1.40(2) .
C8 C9 1.43(2) .
C9 C10 1.38(2) .
C10 C11 1.41(2) .
C11 C12 1.40(2) .
C12 C13 1.41(2) .
C13 C14 1.53(2) .
C14 C15 1.55(2) .
C15 C20 1.39(3) .
C15 C16 1.42(2) .
C16 C17 1.41(2) .
C17 C18 1.34(2) .
C18 C19 1.395(19) .
C19 C20 1.43(2) .
C20 C21 1.46(2) .
C23 C24 1.52(2) .
C24 C25 1.38(2) .
C24 C28 1.40(2) .
C25 C26 1.40(2) .
C27 C28 1.41(2) .
C27 C29 1.55(2) .
C29 C30 1.39(2) .
C30 C31 1.39(2) .
C31 C32 1.36(2) .
C31 C34 1.52(2) .
C32 C33 1.36(2) .
C36 C37 1.51(2) .
C37 C41 1.40(2) .
C37 C38 1.41(2) .
C38 C39 1.34(2) .
C40 C41 1.39(2) .
C40 C42 1.47(3) .
C42 C43 1.40(3) .
C43 C44 1.36(3) .
C44 C45 1.37(2) .
C44 C47 1.49(3) .
C45 C46 1.37(2) .
C49 C50 1.517(19) .
C50 C51 1.383(18) .
C50 C54 1.408(19) .
C51 C52 1.35(2) .
C53 C54 1.370(19) .
C53 C55 1.51(2) .
C55 C56 1.38(2) .
C56 C57 1.38(2) .
C57 C58 1.33(2) .
C57 C60 1.47(2) .
C58 C59 1.39(2) .
C61 C62 1.37(3) .
C63 C64 1.41(3) .
