#------------------------------------------------------------------------------
#$Date: 2021-01-07 07:27:56 +0100 (jue 07 de ene de 2021) $
#$Revision: 260776 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/44/7704409.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_7704409
loop_
_publ_author_name
'Peterson, Madeline'
'Hunt, Camden'
'Wang, Zongheng'
'Heinrich, Shannon E.'
'Wu, Guang'
'Ménard, Gabriel'
_publ_section_title
;
 Synthesis, characterization, and electrochemical properties of a
 first-row metal phthalocyanine series.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16268
_journal_page_last               16277
_journal_paper_doi               10.1039/d0dt01372b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C70 H95.75 Cr N8 O13'
_chemical_formula_weight         1309.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-10 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 134.27
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.759(2)
_cell_length_b                   24.050(3)
_cell_length_c                   22.8653(15)
_cell_measurement_reflns_used    6406
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      2.43
_cell_volume                     12899(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39134
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        24.106
_diffrn_reflns_theta_max         24.106
_diffrn_reflns_theta_min         1.213
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       plate
_exptl_crystal_F_000             5598
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.016
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         9675
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1839P)²+45.1028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2722
_refine_ls_wR_factor_ref         0.3086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6131
_reflns_number_total             9675
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01372b2.cif
_cod_data_source_block           last_a
_cod_depositor_comments
'Adding full bibliography for 7704403--7704411.cif.'
_cod_original_cell_volume        12900.4(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7704409
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4528(2) 0.4146(2) 0.5345(3) 0.0236(13) Uani 1 1 d . . . . .
C2 C 0.3908(2) 0.4892(2) 0.4578(3) 0.0225(13) Uani 1 1 d . . . . .
C3 C 0.3924(2) 0.5666(2) 0.4040(4) 0.0247(13) Uani 1 1 d . . . . .
C4 C 0.3401(2) 0.5679(2) 0.3845(3) 0.0242(13) Uani 1 1 d . . . . .
C5 C 0.3391(2) 0.5199(2) 0.4179(3) 0.0237(13) Uani 1 1 d . . . . .
C6 C 0.2922(3) 0.5091(2) 0.4078(4) 0.0294(14) Uani 1 1 d . . . . .
C7 C 0.2478(3) 0.5470(3) 0.3630(4) 0.0367(16) Uani 1 1 d . . . . .
H7 H 0.2158 0.5403 0.3554 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2482(3) 0.5948(3) 0.3282(4) 0.0352(15) Uani 1 1 d . . . . .
H8 H 0.2163 0.6192 0.2963 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2951(3) 0.6066(2) 0.3403(4) 0.0296(14) Uani 1 1 d . . . . .
C10 C 0.2573(6) 0.4581(5) 0.4561(8) 0.038(3) Uiso 0.5 1 d . . P . .
C11 C 0.2808(4) 0.4943(4) 0.5303(6) 0.075(3) Uani 1 1 d . . . . .
C12 C 0.2626(3) 0.6980(3) 0.2830(6) 0.064(3) Uani 1 1 d . . . . .
H12A H 0.2560 0.7039 0.3187 0.077 Uiso 1 1 calc R U . . .
H12B H 0.2255 0.6903 0.2268 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2904(4) 0.7484(3) 0.2839(7) 0.073(3) Uani 1 1 d . . . . .
H13A H 0.3257 0.7569 0.3402 0.109 Uiso 1 1 calc R U . . .
H13B H 0.2644 0.7802 0.2605 0.109 Uiso 1 1 calc R U . . .
H13C H 0.2991 0.7408 0.2514 0.109 Uiso 1 1 calc R U . . .
C14 C 0.4568(2) 0.6044(2) 0.4013(3) 0.0235(13) Uani 1 1 d . . . . .
C15 C 0.4732(2) 0.6468(2) 0.3757(4) 0.0254(13) Uani 1 1 d . . . . .
C16 C 0.4439(3) 0.6915(3) 0.3209(4) 0.0351(15) Uani 1 1 d . . . . .
C17 C 0.4741(3) 0.7278(3) 0.3159(4) 0.0402(17) Uani 1 1 d . . . . .
H17 H 0.4548 0.7580 0.2784 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5327(3) 0.7207(3) 0.3651(4) 0.0384(16) Uani 1 1 d . . . . .
H18 H 0.5529 0.7474 0.3629 0.046 Uiso 1 1 calc R U . . .
C19 C 0.5615(3) 0.6757(3) 0.4169(4) 0.0341(15) Uani 1 1 d . . . . .
C20 C 0.5308(2) 0.6375(2) 0.4203(4) 0.0261(13) Uani 1 1 d . . . . .
C21 C 0.6537(3) 0.7138(4) 0.4918(6) 0.081(3) Uani 1 1 d . . . . .
H21A H 0.6463 0.7422 0.5148 0.097 Uiso 1 1 calc R U . . .
H21B H 0.6454 0.7303 0.4447 0.097 Uiso 1 1 calc R U . . .
C22 C 0.7143(3) 0.6951(4) 0.5551(6) 0.080(3) Uani 1 1 d . . . . .
H22A H 0.7203 0.6732 0.5968 0.120 Uiso 1 1 calc R U . . .
H22B H 0.7395 0.7276 0.5807 0.120 Uiso 1 1 calc R U . . .
H22C H 0.7229 0.6721 0.5295 0.120 Uiso 1 1 calc R U . . .
C23 C 0.3494(3) 0.6562(4) 0.2135(6) 0.081(3) Uani 1 1 d . . . . .
C24 C 0.3368(6) 0.6704(6) 0.1409(9) 0.048(4) Uiso 0.5 1 d . . P . .
C25 C 0.3303(3) 0.1759(3) 0.1462(4) 0.0313(15) Uani 1 1 d . . . . .
C26 C 0.3069(3) 0.1410(2) 0.0353(4) 0.0326(15) Uani 1 1 d . . . . .
C27 C 0.2444(3) 0.1659(3) -0.1022(4) 0.0349(16) Uani 1 1 d . . . . .
C28 C 0.3457(3) 0.1012(3) 0.1016(4) 0.0382(16) Uani 1 1 d . . . . .
C29 C 0.3581(2) 0.1230(3) 0.1703(4) 0.0335(15) Uani 1 1 d . . . . .
C30 C 0.3892(3) 0.0905(3) 0.2417(4) 0.0413(17) Uani 1 1 d . . . . .
C31 C 0.4080(3) 0.0384(3) 0.2441(5) 0.054(2) Uani 1 1 d . . . . .
H31 H 0.4275 0.0155 0.2909 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3981(3) 0.0189(3) 0.1763(5) 0.058(2) Uani 1 1 d . . . . .
H32 H 0.4129 -0.0162 0.1796 0.070 Uiso 1 1 calc R U . . .
C33 C 0.3676(3) 0.0501(3) 0.1057(5) 0.0481(19) Uani 1 1 d . . . . .
C34 C 0.3828(4) 0.0589(4) 0.0200(6) 0.075(3) Uani 1 1 d . . . . .
H34A H 0.3812 0.0990 0.0280 0.091 Uiso 1 1 calc R U . . .
H34B H 0.3603 0.0529 -0.0386 0.091 Uiso 1 1 calc R U . . .
C35 C 0.4418(5) 0.0431(6) 0.0681(9) 0.136(6) Uani 1 1 d . . . . .
H35A H 0.4664 0.0601 0.1224 0.204 Uiso 1 1 calc R U . . .
H35B H 0.4533 0.0560 0.0407 0.204 Uiso 1 1 calc R U . . .
H35C H 0.4454 0.0025 0.0737 0.204 Uiso 1 1 calc R U . . .
C36 C 0.4090(4) 0.0715(4) 0.3626(6) 0.074(3) Uani 1 1 d . . . . .
H36A H 0.4486 0.0578 0.3985 0.089 Uiso 1 1 calc R U . . .
H36B H 0.3827 0.0393 0.3342 0.089 Uiso 1 1 calc R U . . .
C37 C 0.4012(5) 0.1022(5) 0.4118(6) 0.087(3) Uani 1 1 d . . . . .
H37A H 0.4345 0.1259 0.4523 0.131 Uiso 1 1 calc R U . . .
H37B H 0.3972 0.0754 0.4398 0.131 Uiso 1 1 calc R U . . .
H37C H 0.3669 0.1254 0.3753 0.131 Uiso 1 1 calc R U . . .
C38 C 0.3118(3) 0.2600(3) 0.1766(4) 0.0312(15) Uani 1 1 d . . . . .
C39 C 0.3187(3) 0.2973(3) 0.2321(4) 0.0346(16) Uani 1 1 d . . . . .
C40 C 0.2839(3) 0.3440(3) 0.1860(4) 0.0375(16) Uani 1 1 d . . . . .
C41 C 0.2809(3) 0.3887(3) 0.2226(4) 0.0422(17) Uani 1 1 d . . . . .
C42 C 0.3116(3) 0.3830(3) 0.3055(5) 0.0482(19) Uani 1 1 d . . . . .
H42 H 0.3088 0.4114 0.3314 0.058 Uiso 1 1 calc R U . . .
C43 C 0.3455(3) 0.3378(3) 0.3506(4) 0.0436(18) Uani 1 1 d . . . . .
H43 H 0.3658 0.3358 0.4068 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3504(3) 0.2949(3) 0.3153(4) 0.0415(17) Uani 1 1 d . . . . .
C45 C 0.4331(4) 0.2413(4) 0.3813(5) 0.065(2) Uani 1 1 d . . . . .
H45A H 0.4336 0.2672 0.3480 0.078 Uiso 1 1 calc R U . . .
H45B H 0.4338 0.2029 0.3664 0.078 Uiso 1 1 calc R U . . .
C46 C 0.4849(4) 0.2507(4) 0.4690(5) 0.073(3) Uani 1 1 d . . . . .
H46A H 0.4850 0.2890 0.4838 0.109 Uiso 1 1 calc R U . . .
H46B H 0.5189 0.2445 0.4791 0.109 Uiso 1 1 calc R U . . .
H46C H 0.4850 0.2248 0.5022 0.109 Uiso 1 1 calc R U . . .
C47 C 0.2606(4) 0.4841(3) 0.2165(5) 0.062(2) Uani 1 1 d . . . . .
H47A H 0.3019 0.4882 0.2656 0.074 Uiso 1 1 calc R U . . .
H47B H 0.2404 0.4838 0.2343 0.074 Uiso 1 1 calc R U . . .
C48 C 0.2402(5) 0.5313(4) 0.1601(6) 0.089(3) Uani 1 1 d . . . . .
H48A H 0.2561 0.5284 0.1366 0.133 Uiso 1 1 calc R U . . .
H48B H 0.2524 0.5664 0.1901 0.133 Uiso 1 1 calc R U . . .
H48C H 0.1984 0.5303 0.1162 0.133 Uiso 1 1 calc R U . . .
C49 C 0.5227(4) 0.6004(3) 0.6059(5) 0.059(2) Uani 1 1 d . . . . .
H49A H 0.4812 0.6079 0.5645 0.071 Uiso 1 1 calc R U . . .
H49B H 0.5410 0.6247 0.5948 0.071 Uiso 1 1 calc R U . . .
C50 C 0.5475(3) 0.6109(3) 0.6904(5) 0.0514(19) Uani 1 1 d . . . . .
H50A H 0.5624 0.6493 0.7084 0.062 Uiso 1 1 calc R U . . .
H50B H 0.5186 0.6050 0.6924 0.062 Uiso 1 1 calc R U . . .
C51 C 0.5943(3) 0.5696(3) 0.7419(4) 0.0461(18) Uani 1 1 d . . . . .
H51A H 0.6004 0.5586 0.7893 0.055 Uiso 1 1 calc R U . . .
H51B H 0.6303 0.5849 0.7622 0.055 Uiso 1 1 calc R U . . .
C52 C 0.5748(3) 0.5206(3) 0.6866(4) 0.051(2) Uani 1 1 d . . . . .
H52A H 0.6073 0.5034 0.6984 0.061 Uiso 1 1 calc R U . . .
H52B H 0.5567 0.4922 0.6939 0.061 Uiso 1 1 calc R U . . .
C53 C 0.3289(3) 0.3484(3) 0.0424(5) 0.056(2) Uani 1 1 d . . . . .
H53A H 0.3304 0.3596 0.0855 0.067 Uiso 1 1 calc R U . . .
H53B H 0.2995 0.3709 -0.0071 0.067 Uiso 1 1 calc R U . . .
C54 C 0.3856(3) 0.3560(3) 0.0707(5) 0.0504(19) Uani 1 1 d . . . . .
H54A H 0.4167 0.3534 0.1309 0.060 Uiso 1 1 calc R U . . .
H54B H 0.3879 0.3925 0.0532 0.060 Uiso 1 1 calc R U . . .
C55 C 0.3893(3) 0.3096(3) 0.0310(5) 0.0427(17) Uani 1 1 d . . . . .
H55A H 0.4294 0.2983 0.0648 0.051 Uiso 1 1 calc R U . . .
H55B H 0.3724 0.3207 -0.0238 0.051 Uiso 1 1 calc R U . . .
C56 C 0.3556(4) 0.2631(4) 0.0247(6) 0.066(2) Uani 1 1 d . . . . .
H56A H 0.3349 0.2417 -0.0263 0.079 Uiso 1 1 calc R U . . .
H56B H 0.3811 0.2375 0.0718 0.079 Uiso 1 1 calc R U . . .
C61 C 0.4484(5) 0.4981(5) 0.6699(6) 0.162(6) Uiso 1 1 d D . . . .
C62 C 0.4405(4) 0.4411(4) 0.6814(7) 0.174(7) Uiso 1 1 d D . . . .
C63 C 0.5000 0.4214(4) 0.7500 0.083(4) Uiso 1 2 d DS . P . .
C64 C 0.5262(8) 0.4692(4) 0.8033(6) 0.162(6) Uiso 0.5 1 d D . P . .
C65 C 0.3807(10) 0.9272(10) 0.3501(17) 0.44(3) Uiso 1 1 d D . . . .
H65A H 0.3647 0.9652 0.3340 0.532 Uiso 1 1 calc R U . . .
H65B H 0.3865 0.9149 0.3968 0.532 Uiso 1 1 calc R U . . .
C66 C 0.3443(6) 0.8887(9) 0.2817(12) 0.222(10) Uiso 1 1 d D . . . .
H66A H 0.3283 0.9062 0.2301 0.266 Uiso 1 1 calc R U . . .
H66B H 0.3128 0.8748 0.2750 0.266 Uiso 1 1 calc R U . . .
C67 C 0.3842(9) 0.8441(6) 0.3068(15) 0.318(16) Uiso 1 1 d D . . . .
H67A H 0.3918 0.8200 0.3486 0.382 Uiso 1 1 calc R U . . .
H67B H 0.3694 0.8210 0.2595 0.382 Uiso 1 1 calc R U . . .
C68 C 0.4350(7) 0.8741(8) 0.3401(11) 0.183(7) Uiso 1 1 d D . . . .
H68A H 0.4698 0.8528 0.3849 0.219 Uiso 1 1 calc R U . . .
H68B H 0.4349 0.8812 0.2973 0.219 Uiso 1 1 calc R U . . .
C69 C 0.5555(5) 0.8656(7) 0.3404(8) 0.193(8) Uiso 1 1 d D . . . .
H69A H 0.5467 0.8996 0.3089 0.231 Uiso 1 1 calc R U . . .
H69B H 0.5195 0.8467 0.3151 0.231 Uiso 1 1 calc R U . . .
C70 C 0.5892(6) 0.8780(7) 0.4247(9) 0.192(8) Uiso 1 1 d D . . . .
H70A H 0.5793 0.9153 0.4302 0.231 Uiso 1 1 calc R U . . .
H70B H 0.5822 0.8502 0.4488 0.231 Uiso 1 1 calc R U . . .
C71 C 0.6477(5) 0.8767(6) 0.4654(7) 0.152(6) Uiso 1 1 d D . . . .
H71A H 0.6701 0.8526 0.5144 0.182 Uiso 1 1 calc R U . . .
H71B H 0.6642 0.9146 0.4827 0.182 Uiso 1 1 calc R U . . .
C72 C 0.6489(4) 0.8546(5) 0.4075(7) 0.119(4) Uiso 1 1 d D . . . .
H72A H 0.6796 0.8268 0.4336 0.143 Uiso 1 1 calc R U . . .
H72B H 0.6542 0.8846 0.3837 0.143 Uiso 1 1 calc R U . . .
C73 C 0.4961(4) 0.1919(3) 0.2983(6) 0.078(3) Uiso 1 1 d D . . . .
H73A H 0.4624 0.1816 0.2884 0.093 Uiso 1 1 calc R U . . .
H73B H 0.5308 0.1881 0.3573 0.093 Uiso 1 1 calc R U . . .
C74 C 0.4906(6) 0.2475(4) 0.2703(8) 0.120(4) Uiso 1 1 d D . . . .
H74A H 0.4504 0.2597 0.2323 0.144 Uiso 1 1 calc R U . . .
H74B H 0.5141 0.2734 0.3172 0.144 Uiso 1 1 calc R U . . .
C10B C 0.3199(7) 0.4622(6) 0.5182(10) 0.050 Uiso 0.5 1 d . . P . .
C24B C 0.2933(6) 0.6611(6) 0.1357(9) 0.050 Uiso 0.5 1 d . . P . .
Cr1 Cr 0.5000 0.5000 0.5000 0.0210(4) Uani 1 2 d S . P . .
Cr2 Cr 0.2500 0.2500 0.0000 0.0290(4) Uani 1 2 d S . P . .
N1 N 0.49857(19) 0.43226(18) 0.5464(3) 0.0223(11) Uani 1 1 d . . . . .
N2 N 0.40470(19) 0.44006(18) 0.4953(3) 0.0242(11) Uani 1 1 d . . . . .
N3 N 0.42248(19) 0.51955(19) 0.4495(3) 0.0236(11) Uani 1 1 d . . . . .
N4 N 0.4072(2) 0.60466(19) 0.3789(3) 0.0270(11) Uani 1 1 d . . . . .
N5 N 0.2262(2) 0.2165(2) -0.0986(3) 0.0319(12) Uani 1 1 d . . . . .
N6 N 0.2817(2) 0.1311(2) -0.0410(3) 0.0342(13) Uani 1 1 d . . . . .
N7 N 0.2993(2) 0.1851(2) 0.0648(3) 0.0310(12) Uani 1 1 d . . . . .
N8 N 0.3366(2) 0.2106(2) 0.1981(3) 0.0326(12) Uani 1 1 d . . . . .
O1 O 0.2909(2) 0.46185(18) 0.4399(3) 0.0435(12) Uani 1 1 d . . . . .
O2 O 0.30105(18) 0.65262(17) 0.3124(3) 0.0380(11) Uani 1 1 d . . . . .
O3 O 0.61870(18) 0.66627(17) 0.4664(3) 0.0407(11) Uani 1 1 d . . . . .
O4 O 0.3869(2) 0.7016(2) 0.2729(3) 0.0555(15) Uani 1 1 d . . . . .
O5 O 0.53347(17) 0.54296(16) 0.6035(2) 0.0287(10) Uani 1 1 d . . . . .
O6 O 0.3577(2) 0.0277(2) 0.0417(3) 0.0618(15) Uani 1 1 d . . . . .
O7 O 0.3960(2) 0.1117(2) 0.3036(3) 0.0462(12) Uani 1 1 d . . . . .
O8 O 0.3830(2) 0.2493(2) 0.3628(3) 0.0565(14) Uani 1 1 d . . . . .
O9 O 0.2503(2) 0.4335(2) 0.1762(3) 0.0548(14) Uani 1 1 d . . . . .
O10 O 0.31647(17) 0.28965(17) 0.0246(3) 0.0342(10) Uani 1 1 d . . . . .
O11 O 0.5000 0.5157(3) 0.7500 0.064(2) Uiso 1 2 d DS . P . .
O12 O 0.4331(7) 0.9246(7) 0.3696(10) 0.279(8) Uiso 1 1 d D . . . .
O13 O 0.5931(3) 0.8291(3) 0.3461(4) 0.0795(18) Uiso 1 1 d D . . . .
O14 O 0.5000 0.1575(4) 0.2500 0.115(4) Uiso 1 2 d DS . P . .
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'
Cr Cr 0.3209 0.6236 '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 C1 N1 127.8(5) . . ?
N2 C1 C20 124.1(5) . 5_666 ?
N1 C1 C20 107.9(5) . 5_666 ?
N2 C2 N3 127.0(5) . . ?
N2 C2 C5 125.2(5) . . ?
N3 C2 C5 107.8(5) . . ?
N4 C3 N3 127.1(5) . . ?
N4 C3 C4 124.1(5) . . ?
N3 C3 C4 108.8(5) . . ?
C5 C4 C9 121.8(5) . . ?
C5 C4 C3 106.8(5) . . ?
C9 C4 C3 131.4(5) . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 C2 107.5(5) . . ?
C6 C5 C2 132.4(5) . . ?
O1 C6 C7 122.3(5) . . ?
O1 C6 C5 120.2(5) . . ?
C7 C6 C5 117.6(5) . . ?
C6 C7 C8 122.6(6) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
O2 C9 C8 125.1(5) . . ?
O2 C9 C4 117.0(5) . . ?
C8 C9 C4 117.9(5) . . ?
O1 C10 C10B 54.8(8) . . ?
O1 C10 C11 112.2(9) . . ?
C10B C10 C11 67.3(9) . . ?
C10 C11 C10B 54.0(8) . . ?
O2 C12 C13 106.3(6) . . ?
O2 C12 H12A 110.5 . . ?
C13 C12 H12A 110.5 . . ?
O2 C12 H12B 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 N1 127.7(5) . 5_666 ?
N4 C14 C15 122.9(5) . . ?
N1 C14 C15 109.4(5) 5_666 . ?
C20 C15 C16 120.6(5) . . ?
C20 C15 C14 106.4(5) . . ?
C16 C15 C14 133.0(5) . . ?
O4 C16 C17 118.2(6) . . ?
O4 C16 C15 123.5(5) . . ?
C17 C16 C15 118.3(6) . . ?
C16 C17 C18 120.9(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
O3 C19 C18 124.0(6) . . ?
O3 C19 C20 117.7(5) . . ?
C18 C19 C20 118.3(6) . . ?
C15 C20 C19 120.5(5) . . ?
C15 C20 C1 107.2(5) . 5_666 ?
C19 C20 C1 132.3(5) . 5_666 ?
O3 C21 C22 107.5(7) . . ?
O3 C21 H21A 110.2 . . ?
C22 C21 H21A 110.2 . . ?
O3 C21 H21B 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
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 . . ?
C24B C23 C24 57.0(9) . . ?
C24B C23 O4 127.4(10) . . ?
C24 C23 O4 105.6(9) . . ?
N8 C25 N7 127.3(6) . . ?
N8 C25 C29 123.2(6) . . ?
N7 C25 C29 109.5(5) . . ?
N6 C26 N7 128.7(6) . . ?
N6 C26 C28 122.4(6) . . ?
N7 C26 C28 108.7(6) . . ?
N6 C27 N5 127.5(6) . . ?
N6 C27 C40 123.9(6) . 7 ?
N5 C27 C40 108.5(6) . 7 ?
C33 C28 C29 120.9(7) . . ?
C33 C28 C26 133.1(7) . . ?
C29 C28 C26 106.0(6) . . ?
C30 C29 C28 119.6(6) . . ?
C30 C29 C25 133.6(6) . . ?
C28 C29 C25 106.7(6) . . ?
O7 C30 C31 123.5(7) . . ?
O7 C30 C29 117.0(6) . . ?
C31 C30 C29 119.4(7) . . ?
C30 C31 C32 119.9(7) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 121.5(7) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
O6 C33 C32 118.2(7) . . ?
O6 C33 C28 123.2(7) . . ?
C32 C33 C28 118.5(7) . . ?
O6 C34 C35 112.4(10) . . ?
O6 C34 H34A 109.1 . . ?
C35 C34 H34A 109.1 . . ?
O6 C34 H34B 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O7 C36 C37 105.8(7) . . ?
O7 C36 H36A 110.6 . . ?
C37 C36 H36A 110.6 . . ?
O7 C36 H36B 110.6 . . ?
C37 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 N5 127.4(5) . 7 ?
N8 C38 C39 123.6(6) . . ?
N5 C38 C39 109.0(6) 7 . ?
C44 C39 C40 119.8(6) . . ?
C44 C39 C38 133.5(7) . . ?
C40 C39 C38 106.8(6) . . ?
C41 C40 C39 121.2(6) . . ?
C41 C40 C27 131.7(7) . 7 ?
C39 C40 C27 107.1(6) . 7 ?
O9 C41 C42 125.7(6) . . ?
O9 C41 C40 117.7(6) . . ?
C42 C41 C40 116.6(7) . . ?
C43 C42 C41 122.3(7) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C44 121.0(7) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
O8 C44 C43 118.3(6) . . ?
O8 C44 C39 122.5(6) . . ?
C43 C44 C39 119.0(7) . . ?
O8 C45 C46 112.5(7) . . ?
O8 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
O8 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O9 C47 C48 109.4(7) . . ?
O9 C47 H47A 109.8 . . ?
C48 C47 H47A 109.8 . . ?
O9 C47 H47B 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C49 C50 106.5(6) . . ?
O5 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
O5 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C51 C50 C49 103.9(6) . . ?
C51 C50 H50A 111.0 . . ?
C49 C50 H50A 111.0 . . ?
C51 C50 H50B 111.0 . . ?
C49 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
C50 C51 C52 105.0(6) . . ?
C50 C51 H51A 110.8 . . ?
C52 C51 H51A 110.8 . . ?
C50 C51 H51B 110.8 . . ?
C52 C51 H51B 110.8 . . ?
H51A C51 H51B 108.8 . . ?
O5 C52 C51 105.6(6) . . ?
O5 C52 H52A 110.6 . . ?
C51 C52 H52A 110.6 . . ?
O5 C52 H52B 110.6 . . ?
C51 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
O10 C53 C54 105.1(6) . . ?
O10 C53 H53A 110.7 . . ?
C54 C53 H53A 110.7 . . ?
O10 C53 H53B 110.7 . . ?
C54 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C53 C54 C55 104.4(5) . . ?
C53 C54 H54A 110.9 . . ?
C55 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
C55 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
C54 C55 C56 104.4(6) . . ?
C54 C55 H55A 110.9 . . ?
C56 C55 H55A 110.9 . . ?
C54 C55 H55B 110.9 . . ?
C56 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
O10 C56 C55 105.3(6) . . ?
O10 C56 H56A 110.7 . . ?
C55 C56 H56A 110.7 . . ?
O10 C56 H56B 110.7 . . ?
C55 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
C64 C61 O11 70.1(6) 2_656 . ?
C64 C61 C62 49.9(16) 2_656 . ?
O11 C61 C62 104.3(7) . . ?
C64 C62 C61 39.1(9) 2_656 . ?
C64 C62 C63 65.6(6) 2_656 . ?
C61 C62 C63 102.9(6) . . ?
C64 C63 C64 74.4(9) . 2_656 ?
C64 C63 C62 44.5(10) . 2_656 ?
C64 C63 C62 101.9(7) 2_656 2_656 ?
C64 C63 C62 101.9(6) . . ?
C64 C63 C62 44.5(10) 2_656 . ?
C62 C63 C62 142.9(6) 2_656 . ?
C61 C64 C62 91(2) 2_656 2_656 ?
C61 C64 O11 72.5(7) 2_656 . ?
C62 C64 O11 129(2) 2_656 . ?
C61 C64 C63 154(3) 2_656 . ?
C62 C64 C63 69.9(8) 2_656 . ?
O11 C64 C63 104.9(7) . . ?
C61 C64 C64 119.0(19) 2_656 2_656 ?
C62 C64 C64 103(2) 2_656 2_656 ?
O11 C64 C64 52.1(4) . 2_656 ?
C63 C64 C64 52.8(5) . 2_656 ?
O12 C65 C66 102.2(8) . . ?
O12 C65 H65A 111.3 . . ?
C66 C65 H65A 111.3 . . ?
O12 C65 H65B 111.3 . . ?
C66 C65 H65B 111.3 . . ?
H65A C65 H65B 109.2 . . ?
C65 C66 C67 101.9(8) . . ?
C65 C66 H66A 111.4 . . ?
C67 C66 H66A 111.4 . . ?
C65 C66 H66B 111.4 . . ?
C67 C66 H66B 111.4 . . ?
H66A C66 H66B 109.2 . . ?
C68 C67 C66 103.0(7) . . ?
C68 C67 H67A 111.2 . . ?
C66 C67 H67A 111.2 . . ?
C68 C67 H67B 111.2 . . ?
C66 C67 H67B 111.2 . . ?
H67A C67 H67B 109.1 . . ?
O12 C68 C67 105.2(7) . . ?
O12 C68 H68A 110.7 . . ?
C67 C68 H68A 110.7 . . ?
O12 C68 H68B 110.7 . . ?
C67 C68 H68B 110.7 . . ?
H68A C68 H68B 108.8 . . ?
C70 C69 O13 101.5(7) . . ?
C70 C69 H69A 111.5 . . ?
O13 C69 H69A 111.5 . . ?
C70 C69 H69B 111.5 . . ?
O13 C69 H69B 111.5 . . ?
H69A C69 H69B 109.3 . . ?
C71 C70 C69 107.1(6) . . ?
C71 C70 H70A 110.3 . . ?
C69 C70 H70A 110.3 . . ?
C71 C70 H70B 110.3 . . ?
C69 C70 H70B 110.3 . . ?
H70A C70 H70B 108.6 . . ?
C70 C71 C72 107.0(5) . . ?
C70 C71 H71A 110.4 . . ?
C72 C71 H71A 110.3 . . ?
C70 C71 H71B 110.3 . . ?
C72 C71 H71B 110.3 . . ?
H71A C71 H71B 108.6 . . ?
C71 C72 O13 102.7(6) . . ?
C71 C72 H72A 111.2 . . ?
O13 C72 H72A 111.2 . . ?
C71 C72 H72B 111.2 . . ?
O13 C72 H72B 111.2 . . ?
H72A C72 H72B 109.1 . . ?
C74 C73 O14 103.9(6) . . ?
C74 C73 H73A 111.0 . . ?
O14 C73 H73A 111.0 . . ?
C74 C73 H73B 111.0 . . ?
O14 C73 H73B 111.0 . . ?
H73A C73 H73B 109.0 . . ?
C74 C74 C73 108.3(5) 2_655 . ?
C74 C74 H74A 110.0 2_655 . ?
C73 C74 H74A 110.0 . . ?
C74 C74 H74B 110.0 2_655 . ?
C73 C74 H74B 110.0 . . ?
H74A C74 H74B 108.4 . . ?
O1 C10B C10 59.3(9) . . ?
O1 C10B C11 108.6(11) . . ?
C10 C10B C11 58.7(8) . . ?
N1 Cr1 N1 180.0(3) . 5_666 ?
N1 Cr1 N3 90.45(18) . . ?
N1 Cr1 N3 89.55(18) 5_666 . ?
N1 Cr1 N3 89.55(18) . 5_666 ?
N1 Cr1 N3 90.45(18) 5_666 5_666 ?
N3 Cr1 N3 180.0 . 5_666 ?
N1 Cr1 O5 90.58(17) . 5_666 ?
N1 Cr1 O5 89.42(17) 5_666 5_666 ?
N3 Cr1 O5 90.65(17) . 5_666 ?
N3 Cr1 O5 89.35(17) 5_666 5_666 ?
N1 Cr1 O5 89.42(17) . . ?
N1 Cr1 O5 90.58(17) 5_666 . ?
N3 Cr1 O5 89.35(17) . . ?
N3 Cr1 O5 90.65(17) 5_666 . ?
O5 Cr1 O5 180.00(19) 5_666 . ?
N5 Cr2 N5 180.0 . 7 ?
N5 Cr2 N7 89.9(2) . . ?
N5 Cr2 N7 90.1(2) 7 . ?
N5 Cr2 N7 90.1(2) . 7 ?
N5 Cr2 N7 89.9(2) 7 7 ?
N7 Cr2 N7 180.0 . 7 ?
N5 Cr2 O10 90.00(18) . . ?
N5 Cr2 O10 90.00(18) 7 . ?
N7 Cr2 O10 90.40(18) . . ?
N7 Cr2 O10 89.61(18) 7 . ?
N5 Cr2 O10 90.00(18) . 7 ?
N5 Cr2 O10 90.00(18) 7 7 ?
N7 Cr2 O10 89.60(18) . 7 ?
N7 Cr2 O10 90.39(18) 7 7 ?
O10 Cr2 O10 180.0 . 7 ?
C14 N1 C1 108.6(4) 5_666 . ?
C14 N1 Cr1 126.1(4) 5_666 . ?
C1 N1 Cr1 125.3(4) . . ?
C1 N2 C2 124.3(5) . . ?
C3 N3 C2 109.0(5) . . ?
C3 N3 Cr1 125.9(4) . . ?
C2 N3 Cr1 125.0(4) . . ?
C14 N4 C3 123.2(5) . . ?
C27 N5 C38 108.6(5) . 7 ?
C27 N5 Cr2 125.8(4) . . ?
C38 N5 Cr2 125.7(4) 7 . ?
C27 N6 C26 122.8(5) . . ?
C26 N7 C25 109.0(5) . . ?
C26 N7 Cr2 125.2(4) . . ?
C25 N7 Cr2 125.9(4) . . ?
C38 N8 C25 123.5(6) . . ?
C10B O1 C6 117.3(8) . . ?
C10B O1 C10 66.0(9) . . ?
C6 O1 C10 121.6(7) . . ?
C9 O2 C12 118.3(5) . . ?
C19 O3 C21 116.7(5) . . ?
C16 O4 C23 113.3(6) . . ?
C49 O5 C52 109.5(5) . . ?
C49 O5 Cr1 125.3(4) . . ?
C52 O5 Cr1 125.1(4) . . ?
C33 O6 C34 113.6(6) . . ?
C30 O7 C36 116.1(6) . . ?
C44 O8 C45 116.6(6) . . ?
C41 O9 C47 117.8(6) . . ?
C56 O10 C53 111.1(5) . . ?
C56 O10 Cr2 124.6(4) . . ?
C53 O10 Cr2 124.3(4) . . ?
C64 O11 C64 75.9(8) 2_656 . ?
C64 O11 C61 37.4(6) 2_656 . ?
C64 O11 C61 109.3(8) . . ?
C64 O11 C61 109.3(8) 2_656 2_656 ?
C64 O11 C61 37.4(6) . 2_656 ?
C61 O11 C61 145.7(10) . 2_656 ?
C68 O12 C65 109.2(8) . . ?
C69 O13 C72 104.4(8) . . ?
C73 O14 C73 110.8(8) . 2_655 ?
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
C1 N2 1.300(7) . ?
C1 N1 1.392(7) . ?
C1 C20 1.466(8) 5_666 ?
C2 N2 1.340(7) . ?
C2 N3 1.384(7) . ?
C2 C5 1.446(8) . ?
C3 N4 1.338(7) . ?
C3 N3 1.379(7) . ?
C3 C4 1.438(8) . ?
C4 C5 1.399(8) . ?
C4 C9 1.407(8) . ?
C5 C6 1.410(8) . ?
C6 O1 1.370(7) . ?
C6 C7 1.383(8) . ?
C7 C8 1.405(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(8) . ?
C8 H8 0.9500 . ?
C9 O2 1.357(7) . ?
C10 O1 1.384(13) . ?
C10 C10B 1.47(2) . ?
C10 C11 1.552(16) . ?
C11 C10B 1.677(17) . ?
C12 O2 1.431(8) . ?
C12 C13 1.508(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N4 1.321(7) . ?
C14 N1 1.380(7) 5_666 ?
C14 C15 1.452(8) . ?
C15 C20 1.400(8) . ?
C15 C16 1.402(8) . ?
C16 O4 1.373(7) . ?
C16 C17 1.384(9) . ?
C17 C18 1.401(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(9) . ?
C18 H18 0.9500 . ?
C19 O3 1.374(7) . ?
C19 C20 1.405(8) . ?
C20 C1 1.466(8) 5_666 ?
C21 O3 1.424(9) . ?
C21 C22 1.493(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24B 1.412(17) . ?
C23 C24 1.441(17) . ?
C23 O4 1.488(11) . ?
C25 N8 1.345(8) . ?
C25 N7 1.379(8) . ?
C25 C29 1.432(9) . ?
C26 N6 1.330(8) . ?
C26 N7 1.370(8) . ?
C26 C28 1.463(10) . ?
C27 N6 1.328(9) . ?
C27 N5 1.383(8) . ?
C27 C40 1.452(9) 7 ?
C28 C33 1.392(10) . ?
C28 C29 1.421(9) . ?
C29 C30 1.411(10) . ?
C30 O7 1.368(8) . ?
C30 C31 1.380(10) . ?
C31 C32 1.423(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(11) . ?
C32 H32 0.9500 . ?
C33 O6 1.369(9) . ?
C34 O6 1.435(11) . ?
C34 C35 1.457(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O7 1.462(9) . ?
C36 C37 1.508(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N8 1.324(8) . ?
C38 N5 1.396(8) 7 ?
C38 C39 1.439(9) . ?
C39 C44 1.393(9) . ?
C39 C40 1.414(10) . ?
C40 C41 1.407(9) . ?
C40 C27 1.452(9) 7 ?
C41 O9 1.345(9) . ?
C41 C42 1.401(10) . ?
C42 C43 1.371(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(10) . ?
C43 H43 0.9500 . ?
C44 O8 1.381(9) . ?
C45 O8 1.392(10) . ?
C45 C46 1.484(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O9 1.418(8) . ?
C47 C48 1.483(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O5 1.437(8) . ?
C49 C50 1.504(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.486(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.505(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O5 1.463(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O10 1.449(8) . ?
C53 C54 1.491(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.495(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.504(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O10 1.431(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C61 C64 0.916(15) 2_656 ?
C61 O11 1.439(9) . ?
C61 C62 1.453(9) . ?
C62 C64 1.11(3) 2_656 ?
C62 C63 1.488(9) . ?
C63 C64 1.443(9) . ?
C63 C64 1.443(9) 2_656 ?
C63 C62 1.488(9) 2_656 ?
C64 C61 0.916(15) 2_656 ?
C64 C62 1.11(3) 2_656 ?
C64 O11 1.418(9) . ?
C64 C64 1.74(2) 2_656 ?
C65 O12 1.442(10) . ?
C65 C66 1.457(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.463(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.450(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O12 1.411(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.433(9) . ?
C69 O13 1.442(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.433(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.451(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 O13 1.452(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.439(8) . ?
C73 O14 1.454(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C74 1.425(9) 2_655 ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C10B O1 1.316(16) . ?
Cr1 N1 1.962(4) . ?
Cr1 N1 1.962(4) 5_666 ?
Cr1 N3 1.977(4) . ?
Cr1 N3 1.977(4) 5_666 ?
Cr1 O5 2.062(4) 5_666 ?
Cr1 O5 2.062(4) . ?
Cr2 N5 1.971(5) . ?
Cr2 N5 1.972(5) 7 ?
Cr2 N7 1.975(5) . ?
Cr2 N7 1.975(5) 7 ?
Cr2 O10 2.064(4) . ?
Cr2 O10 2.064(4) 7 ?
N1 C14 1.380(7) 5_666 ?
N5 C38 1.397(8) 7 ?
O11 C64 1.418(9) 2_656 ?
O11 C61 1.439(9) 2_656 ?
O14 C73 1.454(8) 2_655 ?
