#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:21:57 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223489 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/27/7232721.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_7232721
loop_
_publ_author_name
'Sikiti, Phumile'
'Bezuidenhout, Charl X.'
'van Heerden, Dewald P.'
'Barbour, Leonard J.'
_publ_section_title
;
 A new dynamic framework with direct in situ visualisation of breathing
 under CO2 gas pressure
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              3415
_journal_paper_doi               10.1039/C9CE00418A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.13(C352 H288 Co16 N32 O80)'
_chemical_formula_sum            'C44 H36 Co2 N4 O10'
_chemical_formula_weight         898.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-12 deposited with the CCDC.    2019-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.808(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.7813(12)
_cell_length_b                   15.7987(7)
_cell_length_c                   23.7492(9)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.149
_cell_measurement_theta_min      2.67
_cell_volume                     10937.7(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            135400
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.97
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1050 before and 0.0792 after correction. The Ratio of minimum to maximum transmission is 0.8532. The λ/2 correction factor is Not present'
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.833
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         21562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1108P)²+51.8478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.2894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11751
_reflns_number_total             21562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00418a4.cif
_cod_data_source_block           cob1-dmf
_cod_depositor_comments
'Adding full bibliography for 7232721--7232725.cif.'
_cod_database_code               7232721
_shelx_shelxl_version_number     2016/6
_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_max   0.922
_shelx_estimated_absorpt_t_min   0.815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B), C44(H44A,H44B), C22(H22A,H22B), C72(H72A,H72B), C73(H73A,
 H73B), C46(H46A,H46B), C45(H45A,H45B), C42(H42A,H42B), C43(H43A,H43B),
 C47(H47A,H47B), C21(H21A,H21B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C50(H50), C71(H71), C3(H3), C64(H64), C37(H37), C55(H55), C7(H7),
 C81(H81), C84(H84), C49(H49), C12(H12), C35(H35), C77(H77), C59(H59), C32(H32),
  C6(H6), C83(H83), C38(H38), C28(H28), C31(H31), C29(H29), C70(H70), C61(H61),
 C56(H56), C25(H25), C4(H4), C62(H62), C13(H13), C15(H15), C26(H26), C80(H80),
 C51(H51), C58(H58), C52(H52), C67(H67), C78(H78), C87(H87), C86(H86), C41(H41),
  C65(H65), C18(H18), C19(H19), C68(H68), C40(H40), C16(H16), C10(H10), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co4 Co 0.22033(3) 0.68502(5) -0.00051(4) 0.0244(2) Uani 1 1 d .
Co2 Co 0.71658(3) -0.07307(5) -0.01339(4) 0.0243(2) Uani 1 1 d .
Co1 Co 0.78224(3) -0.18808(5) 0.01662(3) 0.0239(2) Uani 1 1 d .
Co3 Co 0.28415(3) 0.56842(5) 0.00404(4) 0.0259(2) Uani 1 1 d .
O2 O 0.75908(15) 0.0004(3) 0.04451(19) 0.0330(11) Uani 1 1 d .
O14 O 0.31528(14) 1.1010(3) 0.46176(19) 0.0303(10) Uani 1 1 d .
O9 O 0.76079(14) 0.2405(3) -0.45635(17) 0.0286(10) Uani 1 1 d .
O19 O 0.24756(15) 1.0314(3) -0.42303(18) 0.0320(11) Uani 1 1 d .
O16 O 0.26622(14) 0.7562(3) -0.03364(18) 0.0280(10) Uani 1 1 d .
O10 O 0.81634(14) 0.3373(3) -0.43141(17) 0.0282(10) Uani 1 1 d .
O20 O 0.30151(15) 1.1310(3) -0.42099(19) 0.0311(10) Uani 1 1 d .
O11 O 0.30606(15) 0.6225(3) 0.08298(18) 0.0300(10) Uani 1 1 d .
O1 O 0.81351(15) -0.0979(3) 0.07260(19) 0.0343(11) Uani 1 1 d .
O7 O 0.80833(15) -0.1348(3) -0.04724(18) 0.0315(10) Uani 1 1 d .
O5 O 0.80978(14) 0.3742(3) 0.44905(17) 0.0282(10) Uani 1 1 d .
O6 O 0.75232(14) -0.0401(3) -0.07414(18) 0.0300(10) Uani 1 1 d .
O12 O 0.25235(16) 0.7237(3) 0.07945(18) 0.0351(11) Uani 1 1 d .
O15 O 0.26291(15) 0.9987(3) 0.46429(19) 0.0314(10) Uani 1 1 d .
O4 O 0.75502(15) 0.2751(3) 0.42398(18) 0.0345(11) Uani 1 1 d .
O17 O 0.31997(15) 0.6551(3) -0.03297(19) 0.0331(11) Uani 1 1 d .
N3 N 0.66411(17) 0.0132(3) -0.0367(2) 0.0263(12) Uani 1 1 d .
N6 N 0.33560(17) 0.4787(3) 0.0178(2) 0.0245(11) Uani 1 1 d .
N1 N 0.83551(16) -0.2742(3) 0.0383(2) 0.0233(11) Uani 1 1 d .
N7 N 0.16962(17) 0.7752(3) -0.0123(2) 0.0265(12) Uani 1 1 d .
O18 O 0.38451(16) 0.9395(3) -0.1897(2) 0.0442(13) Uani 1 1 d .
O8 O 0.88446(16) 0.0554(3) -0.2430(2) 0.0410(12) Uani 1 1 d .
O13 O 0.38766(16) 0.8144(4) 0.3146(2) 0.0471(14) Uani 1 1 d .
O3 O 0.88657(16) 0.1922(3) 0.2513(2) 0.0439(13) Uani 1 1 d .
N8 N 0.03057(17) 0.9636(4) -0.0328(2) 0.0309(13) Uani 1 1 d .
N5 N 0.47012(18) 0.2804(4) 0.0274(2) 0.0321(13) Uani 1 1 d .
C34 C 0.8062(2) 0.1262(4) -0.3744(3) 0.0290(15) Uani 1 1 d .
H34 H 0.782077 0.105634 -0.402289 0.035 Uiso 1 1 calc R
N2 N 0.97705(19) -0.4537(4) 0.0386(3) 0.0420(15) Uani 1 1 d .
C85 C 0.3090(2) 1.0359(4) -0.3432(3) 0.0278(14) Uani 1 1 d .
C54 C 0.3139(2) 0.7187(4) 0.1599(3) 0.0274(14) Uani 1 1 d .
C63 C 0.3234(2) 0.9693(4) 0.4175(3) 0.0259(14) Uani 1 1 d .
N4 N 0.52384(19) 0.1979(4) -0.0435(3) 0.0378(14) Uani 1 1 d .
C33 C 0.8213(2) 0.2088(4) -0.3782(3) 0.0269(14) Uani 1 1 d .
C50 C 0.3284(2) 0.4005(4) -0.0072(3) 0.0292(14) Uani 1 1 d .
H50 H 0.301339 0.390596 -0.033799 0.035 Uiso 1 1 calc R
C36 C 0.7978(2) 0.2673(4) -0.4262(3) 0.0283(14) Uani 1 1 d .
C71 C 0.1763(2) 0.8518(4) 0.0100(3) 0.0302(15) Uani 1 1 d .
H71 H 0.203341 0.862398 0.036482 0.036 Uiso 1 1 calc R
C88 C 0.2841(2) 1.0694(4) -0.3996(3) 0.0282(14) Uani 1 1 d .
C2 C 0.8204(2) 0.0338(4) 0.1205(3) 0.0256(14) Uani 1 1 d .
C3 C 0.8047(2) 0.1152(4) 0.1247(3) 0.0328(15) Uani 1 1 d .
H3 H 0.779211 0.134074 0.098264 0.039 Uiso 1 1 calc R
C66 C 0.2992(2) 1.0272(4) 0.4506(3) 0.0269(14) Uani 1 1 d .
C76 C 0.3262(2) 0.7841(4) -0.0820(3) 0.0262(14) Uani 1 1 d .
C64 C 0.3147(2) 0.8833(4) 0.4142(3) 0.0310(15) Uani 1 1 d .
H64 H 0.294352 0.859947 0.434904 0.037 Uiso 1 1 calc R
C37 C 0.6718(2) 0.0892(4) -0.0585(3) 0.0372(17) Uani 1 1 d .
H37 H 0.700833 0.100636 -0.065463 0.045 Uiso 1 1 calc R
C55 C 0.3546(2) 0.6815(5) 0.1893(3) 0.0364(16) Uani 1 1 d .
H55 H 0.365895 0.633925 0.173733 0.044 Uiso 1 1 calc R
C7 C 0.8598(2) 0.0055(5) 0.1591(3) 0.0324(15) Uani 1 1 d .
H7 H 0.871213 -0.048657 0.155770 0.039 Uiso 1 1 calc R
C53 C 0.2891(2) 0.6857(4) 0.1039(3) 0.0291(15) Uani 1 1 d .
C81 C 0.3156(2) 0.8706(4) -0.0874(3) 0.0279(14) Uani 1 1 d .
H81 H 0.295022 0.893440 -0.066972 0.033 Uiso 1 1 calc R
C23 C 0.7900(2) -0.0744(4) -0.0783(2) 0.0273(14) Uani 1 1 d .
C1 C 0.7960(2) -0.0260(4) 0.0759(3) 0.0271(14) Uani 1 1 d .
C84 C 0.3520(2) 1.0701(4) -0.3170(3) 0.0329(15) Uani 1 1 d .
H84 H 0.363863 1.115504 -0.334102 0.040 Uiso 1 1 calc R
C24 C 0.8141(2) -0.0392(4) -0.1234(3) 0.0280(14) Uani 1 1 d .
C69 C 0.1036(2) 0.9010(4) -0.0443(3) 0.0287(15) Uani 1 1 d .
C49 C 0.3596(2) 0.3366(5) 0.0056(3) 0.0322(15) Uani 1 1 d .
H49 H 0.353873 0.284102 -0.012129 0.039 Uiso 1 1 calc R
C12 C 0.8559(2) 0.3204(4) 0.3646(3) 0.0292(15) Uani 1 1 d .
H12 H 0.867292 0.367859 0.385886 0.035 Uiso 1 1 calc R
C35 C 0.8266(2) 0.0746(5) -0.3300(3) 0.0350(16) Uani 1 1 d .
H35 H 0.816279 0.019399 -0.327735 0.042 Uiso 1 1 calc R
C77 C 0.3567(2) 0.7514(4) -0.1133(3) 0.0286(14) Uani 1 1 d .
H77 H 0.364451 0.694356 -0.109864 0.034 Uiso 1 1 calc R
C59 C 0.2987(2) 0.7912(4) 0.1845(3) 0.0343(16) Uani 1 1 d .
H59 H 0.272088 0.818175 0.165520 0.041 Uiso 1 1 calc R
C5 C 0.8638(2) 0.1403(5) 0.2076(3) 0.0322(15) Uani 1 1 d .
C30 C 0.8629(2) 0.1050(5) -0.2883(3) 0.0341(16) Uani 1 1 d .
C32 C 0.8586(2) 0.2373(5) -0.3373(3) 0.0341(16) Uani 1 1 d .
H32 H 0.869812 0.291692 -0.340453 0.041 Uiso 1 1 calc R
C6 C 0.8820(2) 0.0610(5) 0.2032(3) 0.0367(17) Uani 1 1 d .
H6 H 0.908420 0.043998 0.228828 0.044 Uiso 1 1 calc R
C14 C 0.7923(2) 0.3131(4) 0.4195(3) 0.0282(14) Uani 1 1 d .
C27 C 0.8590(2) 0.0261(4) -0.2045(3) 0.0312(15) Uani 1 1 d .
C83 C 0.3765(2) 1.0371(4) -0.2661(3) 0.0333(16) Uani 1 1 d .
H83 H 0.404855 1.059672 -0.249262 0.040 Uiso 1 1 calc R
C38 C 0.6388(2) 0.1504(5) -0.0708(3) 0.0425(18) Uani 1 1 d .
H38 H 0.645719 0.202945 -0.084531 0.051 Uiso 1 1 calc R
C28 C 0.8156(2) 0.0549(5) -0.2013(3) 0.0340(16) Uani 1 1 d .
H28 H 0.801340 0.095772 -0.226975 0.041 Uiso 1 1 calc R
C11 C 0.8162(2) 0.2806(4) 0.3741(3) 0.0287(14) Uani 1 1 d .
C75 C 0.3032(2) 0.7287(4) -0.0465(3) 0.0261(14) Uani 1 1 d .
C31 C 0.8790(2) 0.1865(5) -0.2925(3) 0.0377(17) Uani 1 1 d .
H31 H 0.903535 0.206658 -0.265126 0.045 Uiso 1 1 calc R
C29 C 0.7937(2) 0.0232(4) -0.1602(3) 0.0284(14) Uani 1 1 d .
H29 H 0.765055 0.043949 -0.157398 0.034 Uiso 1 1 calc R
C70 C 0.1451(2) 0.9173(4) -0.0040(3) 0.0305(15) Uani 1 1 d .
H70 H 0.151134 0.970565 0.012449 0.037 Uiso 1 1 calc R
C61 C 0.3759(2) 0.9523(4) 0.3520(3) 0.0318(15) Uani 1 1 d .
H61 H 0.396550 0.974913 0.331560 0.038 Uiso 1 1 calc R
C56 C 0.3782(2) 0.7136(5) 0.2405(3) 0.0350(16) Uani 1 1 d .
H56 H 0.405127 0.688004 0.259580 0.042 Uiso 1 1 calc R
C25 C 0.8576(2) -0.0710(4) -0.1273(3) 0.0309(15) Uani 1 1 d .
H25 H 0.871178 -0.113895 -0.102843 0.037 Uiso 1 1 calc R
C4 C 0.8264(2) 0.1691(5) 0.1675(3) 0.0348(16) Uani 1 1 d .
H4 H 0.816002 0.224348 0.169467 0.042 Uiso 1 1 calc R
C39 C 0.5950(2) 0.1336(4) -0.0626(3) 0.0332(16) Uani 1 1 d .
C62 C 0.3549(2) 1.0040(4) 0.3871(3) 0.0310(15) Uani 1 1 d .
H62 H 0.361811 1.061401 0.390371 0.037 Uiso 1 1 calc R
C13 C 0.8782(2) 0.2888(4) 0.3231(3) 0.0328(15) Uani 1 1 d .
H13 H 0.905121 0.314352 0.317683 0.039 Uiso 1 1 calc R
C15 C 0.8301(2) -0.3490(5) 0.0604(3) 0.0412(18) Uani 1 1 d .
H15 H 0.801537 -0.362984 0.067883 0.049 Uiso 1 1 calc R
C26 C 0.8796(2) -0.0380(5) -0.1675(3) 0.0344(16) Uani 1 1 d .
H26 H 0.908447 -0.058263 -0.170189 0.041 Uiso 1 1 calc R
C74 C 0.0459(2) 0.9821(5) 0.0286(3) 0.0376(17) Uani 1 1 d .
H74A H 0.058610 1.038752 0.033584 0.045 Uiso 1 1 calc R
H74B H 0.069536 0.942307 0.045723 0.045 Uiso 1 1 calc R
C48 C 0.4003(2) 0.3513(4) 0.0458(3) 0.0297(15) Uani 1 1 d .
C79 C 0.3643(2) 0.8880(4) -0.1545(3) 0.0308(15) Uani 1 1 d .
C82 C 0.3581(2) 0.9687(5) -0.2399(3) 0.0346(16) Uani 1 1 d .
C80 C 0.3351(2) 0.9226(4) -0.1225(3) 0.0340(16) Uani 1 1 d .
H80 H 0.328717 0.980233 -0.124522 0.041 Uiso 1 1 calc R
C51 C 0.3748(2) 0.4909(5) 0.0552(3) 0.0354(16) Uani 1 1 d .
H51 H 0.380186 0.543605 0.072708 0.042 Uiso 1 1 calc R
C8 C 0.8613(2) 0.2212(5) 0.2906(3) 0.0363(17) Uani 1 1 d .
C58 C 0.3216(2) 0.8224(5) 0.2348(3) 0.0384(17) Uani 1 1 d .
H58 H 0.310552 0.870189 0.250329 0.046 Uiso 1 1 calc R
C57 C 0.3614(2) 0.7844(4) 0.2636(3) 0.0330(15) Uani 1 1 d .
C17 C 0.9083(2) -0.3866(4) 0.0641(3) 0.0344(16) Uani 1 1 d .
C52 C 0.4073(2) 0.4298(5) 0.0690(3) 0.0385(17) Uani 1 1 d .
H52 H 0.434588 0.441899 0.094619 0.046 Uiso 1 1 calc R
C44 C 0.4504(2) 0.2546(5) -0.0317(3) 0.0411(19) Uani 1 1 d .
H44A H 0.425568 0.292660 -0.047898 0.049 Uiso 1 1 calc R
H44B H 0.437843 0.197991 -0.031497 0.049 Uiso 1 1 calc R
C67 C 0.1286(2) 0.7589(5) -0.0475(3) 0.0399(18) Uani 1 1 d .
H67 H 0.122088 0.704253 -0.061412 0.048 Uiso 1 1 calc R
C22 C 0.9530(2) -0.4862(5) -0.0167(3) 0.045(2) Uani 1 1 d .
H22A H 0.926962 -0.449885 -0.031470 0.055 Uiso 1 1 calc R
H22B H 0.941261 -0.542303 -0.011316 0.055 Uiso 1 1 calc R
C78 C 0.3761(2) 0.8030(5) -0.1501(3) 0.0332(16) Uani 1 1 d .
H78 H 0.396473 0.780664 -0.171033 0.040 Uiso 1 1 calc R
C87 C 0.3159(3) 0.9370(5) -0.2640(3) 0.047(2) Uani 1 1 d .
H87 H 0.303567 0.892932 -0.246065 0.056 Uiso 1 1 calc R
C86 C 0.2908(3) 0.9710(5) -0.3164(3) 0.0437(19) Uani 1 1 d .
H86 H 0.262011 0.949432 -0.332646 0.052 Uiso 1 1 calc R
C41 C 0.6224(2) -0.0023(4) -0.0294(3) 0.0347(16) Uani 1 1 d .
H41 H 0.616494 -0.054869 -0.014910 0.042 Uiso 1 1 calc R
C72 C 0.0695(2) 0.9703(5) -0.0618(3) 0.0357(17) Uani 1 1 d .
H72A H 0.084439 1.024492 -0.052609 0.043 Uiso 1 1 calc R
H72B H 0.058192 0.967989 -0.103055 0.043 Uiso 1 1 calc R
C65 C 0.3360(2) 0.8312(5) 0.3801(3) 0.0414(18) Uani 1 1 d .
H65 H 0.330727 0.773095 0.378686 0.050 Uiso 1 1 calc R
C73 C -0.0049(2) 1.0249(5) -0.0581(3) 0.0372(17) Uani 1 1 d .
H73A H -0.014810 1.013952 -0.098915 0.045 Uiso 1 1 calc R
H73B H 0.007573 1.081814 -0.053358 0.045 Uiso 1 1 calc R
C18 C 0.9143(3) -0.3079(5) 0.0426(3) 0.0448(19) Uani 1 1 d .
H18 H 0.942881 -0.291078 0.036464 0.054 Uiso 1 1 calc R
C60 C 0.3653(2) 0.8677(4) 0.3482(3) 0.0348(16) Uani 1 1 d .
C46 C 0.5439(2) 0.2250(5) 0.0151(3) 0.0400(18) Uani 1 1 d .
H46A H 0.556035 0.281907 0.014604 0.048 Uiso 1 1 calc R
H46B H 0.568846 0.187532 0.031867 0.048 Uiso 1 1 calc R
C45 C 0.5069(2) 0.2231(5) 0.0509(3) 0.0396(18) Uani 1 1 d .
H45A H 0.494912 0.166067 0.051363 0.048 Uiso 1 1 calc R
H45B H 0.520129 0.239177 0.090232 0.048 Uiso 1 1 calc R
C42 C 0.5579(2) 0.2001(5) -0.0799(4) 0.047(2) Uani 1 1 d .
H42A H 0.571934 0.255758 -0.077380 0.056 Uiso 1 1 calc R
H42B H 0.542623 0.190922 -0.119634 0.056 Uiso 1 1 calc R
C19 C 0.8772(2) -0.2542(4) 0.0302(3) 0.0342(16) Uani 1 1 d .
H19 H 0.881406 -0.201007 0.015453 0.041 Uiso 1 1 calc R
C43 C 0.4858(2) 0.2558(5) -0.0681(3) 0.0444(19) Uani 1 1 d .
H43A H 0.472020 0.238251 -0.106927 0.053 Uiso 1 1 calc R
H43B H 0.497466 0.312857 -0.069741 0.053 Uiso 1 1 calc R
C68 C 0.0966(2) 0.8214(5) -0.0631(3) 0.0404(18) Uani 1 1 d .
H68 H 0.068928 0.807934 -0.087605 0.048 Uiso 1 1 calc R
C40 C 0.5870(2) 0.0546(5) -0.0419(3) 0.0420(18) Uani 1 1 d .
H40 H 0.557914 0.040146 -0.036412 0.050 Uiso 1 1 calc R
C16 C 0.8655(2) -0.4079(5) 0.0730(3) 0.0419(18) Uani 1 1 d .
H16 H 0.860322 -0.460972 0.087328 0.050 Uiso 1 1 calc R
C47 C 0.4350(2) 0.2803(5) 0.0616(3) 0.0390(17) Uani 1 1 d .
H47A H 0.449510 0.285526 0.101933 0.047 Uiso 1 1 calc R
H47B H 0.418962 0.226465 0.056617 0.047 Uiso 1 1 calc R
C21 C 1.0166(2) -0.5091(6) 0.0602(3) 0.050(2) Uani 1 1 d .
H21A H 1.005935 -0.565401 0.067162 0.059 Uiso 1 1 calc R
H21B H 1.033947 -0.487061 0.096240 0.059 Uiso 1 1 calc R
C20 C 0.9477(3) -0.4504(5) 0.0808(3) 0.048(2) Uani 1 1 d .
H20A H 0.966103 -0.434872 0.117973 0.058 Uiso 1 1 calc R
H20B H 0.934995 -0.506194 0.084469 0.058 Uiso 1 1 calc R
C10 C 0.7999(3) 0.2125(6) 0.3418(3) 0.053(2) Uani 1 1 d .
H10 H 0.773249 0.186484 0.347718 0.064 Uiso 1 1 calc R
C9 C 0.8220(3) 0.1799(6) 0.2997(4) 0.060(3) Uani 1 1 d .
H9 H 0.810753 0.132143 0.278434 0.072 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'
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
O14 Co4 Co3 87.92(12) 2_545 .
O14 Co4 O16 169.64(17) 2_545 .
O14 Co4 O12 87.83(19) 2_545 .
O14 Co4 N7 94.44(19) 2_545 .
O16 Co4 Co3 82.35(12) . .
O16 Co4 N7 95.56(19) . .
O20 Co4 Co3 80.61(13) 2_544 .
O20 Co4 O14 92.43(18) 2_544 2_545
O20 Co4 O16 89.51(18) 2_544 .
O20 Co4 O12 169.17(18) 2_544 .
O20 Co4 N7 94.48(19) 2_544 .
O12 Co4 Co3 88.59(13) . .
O12 Co4 O16 88.36(18) . .
O12 Co4 N7 96.29(19) . .
N7 Co4 Co3 174.65(15) . .
O2 Co2 Co1 83.52(13) . .
O2 Co2 O10 169.35(18) . 2_644
O2 Co2 O5 90.47(18) . 2_645
O2 Co2 N3 97.85(19) . .
O10 Co2 Co1 85.88(12) 2_644 .
O10 Co2 N3 92.77(19) 2_644 .
O5 Co2 Co1 83.94(12) 2_645 .
O5 Co2 O10 89.43(18) 2_645 2_644
O5 Co2 N3 94.85(18) 2_645 .
O6 Co2 Co1 84.38(12) . .
O6 Co2 O2 89.41(18) . .
O6 Co2 O10 88.53(18) . 2_644
O6 Co2 O5 168.26(17) . 2_645
O6 Co2 N3 96.79(19) . .
N3 Co2 Co1 178.19(15) . .
O9 Co1 Co2 82.44(12) 2_644 .
O9 Co1 N1 98.60(18) 2_644 .
O1 Co1 Co2 84.83(13) . .
O1 Co1 O9 167.24(18) . 2_644
O1 Co1 O4 89.38(19) . 2_645
O1 Co1 N1 94.16(18) . .
O7 Co1 Co2 83.64(13) . .
O7 Co1 O9 89.22(18) . 2_644
O7 Co1 O1 90.23(19) . .
O7 Co1 O4 168.26(18) . 2_645
O7 Co1 N1 93.83(18) . .
O4 Co1 Co2 84.64(13) 2_645 .
O4 Co1 O9 88.58(18) 2_645 2_644
O4 Co1 N1 97.90(18) 2_645 .
N1 Co1 Co2 177.26(14) . .
O19 Co3 Co4 88.33(13) 2_544 .
O19 Co3 N6 97.90(19) 2_544 .
O11 Co3 Co4 80.65(12) . .
O11 Co3 O19 168.98(18) . 2_544
O11 Co3 O15 90.10(18) . 2_545
O11 Co3 O17 91.02(18) . .
O11 Co3 N6 93.11(18) . .
O15 Co3 Co4 81.28(12) 2_545 .
O15 Co3 O19 88.45(18) 2_545 2_544
O15 Co3 N6 96.58(18) 2_545 .
O17 Co3 Co4 87.10(13) . .
O17 Co3 O19 88.18(18) . 2_544
O17 Co3 O15 167.99(18) . 2_545
O17 Co3 N6 95.30(19) . .
N6 Co3 Co4 173.37(14) . .
C1 O2 Co2 123.7(4) . .
C66 O14 Co4 119.1(4) . 2
C36 O9 Co1 124.2(4) . 2_654
C88 O19 Co3 117.9(4) . 2_554
C75 O16 Co4 125.6(4) . .
C36 O10 Co2 120.9(4) . 2_654
C88 O20 Co4 128.0(4) . 2_554
C53 O11 Co3 127.7(4) . .
C1 O1 Co1 122.0(4) . .
C23 O7 Co1 124.6(4) . .
C14 O5 Co2 124.1(4) . 2_655
C23 O6 Co2 123.2(4) . .
C53 O12 Co4 118.4(4) . .
C66 O15 Co3 125.9(4) . 2
C14 O4 Co1 121.5(4) . 2_655
C75 O17 Co3 120.5(4) . .
C37 N3 Co2 120.9(4) . .
C41 N3 Co2 121.8(4) . .
C41 N3 C37 117.2(6) . .
C50 N6 Co3 120.4(4) . .
C51 N6 Co3 121.9(4) . .
C51 N6 C50 117.3(6) . .
C15 N1 Co1 122.5(4) . .
C15 N1 C19 117.6(6) . .
C19 N1 Co1 119.8(4) . .
C71 N7 Co4 122.4(4) . .
C71 N7 C67 117.7(6) . .
C67 N7 Co4 119.8(5) . .
C82 O18 C79 118.7(5) . .
C30 O8 C27 118.4(5) . .
C57 O13 C60 116.8(5) . .
C5 O3 C8 116.6(5) . .
C74 N8 C72 109.8(5) . .
C74 N8 C73 109.1(5) . .
C72 N8 C73 109.4(5) . .
C45 N5 C44 108.7(5) . .
C45 N5 C47 111.1(5) . .
C47 N5 C44 110.0(5) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C35 C34 C33 120.6(6) . .
C22 N2 C21 108.4(6) . .
C22 N2 C20 112.3(6) . .
C20 N2 C21 109.3(6) . .
C84 C85 C88 120.1(6) . .
C86 C85 C88 120.6(6) . .
C86 C85 C84 119.3(6) . .
C55 C54 C53 121.5(6) . .
C55 C54 C59 117.2(6) . .
C59 C54 C53 121.2(6) . .
C64 C63 C66 121.9(6) . .
C64 C63 C62 119.6(6) . .
C62 C63 C66 118.5(6) . .
C46 N4 C43 108.9(6) . .
C42 N4 C46 111.1(6) . .
C42 N4 C43 108.6(5) . .
C34 C33 C36 120.9(6) . .
C34 C33 C32 118.8(6) . .
C32 C33 C36 120.3(6) . .
N6 C50 H50 118.9 . .
C49 C50 N6 122.2(6) . .
C49 C50 H50 118.9 . .
O9 C36 C33 115.9(6) . .
O10 C36 O9 126.3(6) . .
O10 C36 C33 117.8(5) . .
N7 C71 H71 118.3 . .
N7 C71 C70 123.4(6) . .
C70 C71 H71 118.3 . .
O19 C88 C85 116.9(6) . .
O20 C88 O19 125.1(6) . .
O20 C88 C85 117.9(6) . .
C3 C2 C7 120.0(6) . .
C3 C2 C1 121.2(6) . .
C7 C2 C1 118.8(6) . .
C2 C3 H3 119.5 . .
C2 C3 C4 120.9(6) . .
C4 C3 H3 119.5 . .
O14 C66 O15 125.1(6) . .
O14 C66 C63 118.3(6) . .
O15 C66 C63 116.6(6) . .
C81 C76 C75 120.6(6) . .
C77 C76 C81 118.2(6) . .
C77 C76 C75 121.1(6) . .
C63 C64 H64 119.7 . .
C63 C64 C65 120.6(7) . .
C65 C64 H64 119.7 . .
N3 C37 H37 118.6 . .
N3 C37 C38 122.8(6) . .
C38 C37 H37 118.6 . .
C54 C55 H55 119.3 . .
C56 C55 C54 121.4(6) . .
C56 C55 H55 119.3 . .
C2 C7 H7 120.5 . .
C2 C7 C6 119.0(6) . .
C6 C7 H7 120.5 . .
O11 C53 O12 124.5(6) . .
O11 C53 C54 117.7(6) . .
O12 C53 C54 117.8(6) . .
C76 C81 H81 119.3 . .
C80 C81 C76 121.4(6) . .
C80 C81 H81 119.3 . .
O7 C23 O6 124.2(6) . .
O7 C23 C24 118.8(5) . .
O6 C23 C24 117.0(5) . .
O2 C1 C2 116.5(6) . .
O1 C1 O2 125.7(6) . .
O1 C1 C2 117.8(5) . .
C85 C84 H84 119.6 . .
C83 C84 C85 120.7(6) . .
C83 C84 H84 119.6 . .
C29 C24 C23 120.3(5) . .
C29 C24 C25 120.3(6) . .
C25 C24 C23 119.4(6) . .
C70 C69 C72 120.2(6) . .
C68 C69 C70 116.8(6) . .
C68 C69 C72 123.0(6) . .
C50 C49 H49 120.5 . .
C50 C49 C48 119.0(6) . .
C48 C49 H49 120.5 . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C13 C12 C11 119.8(6) . .
C34 C35 H35 120.1 . .
C34 C35 C30 119.9(7) . .
C30 C35 H35 120.1 . .
C76 C77 H77 119.5 . .
C76 C77 C78 121.1(6) . .
C78 C77 H77 119.5 . .
C54 C59 H59 119.3 . .
C58 C59 C54 121.4(6) . .
C58 C59 H59 119.3 . .
C6 C5 O3 117.1(6) . .
C6 C5 C4 121.3(6) . .
C4 C5 O3 121.4(6) . .
O8 C30 C35 121.9(6) . .
O8 C30 C31 118.1(6) . .
C31 C30 C35 120.0(6) . .
C33 C32 H32 119.5 . .
C31 C32 C33 121.0(7) . .
C31 C32 H32 119.5 . .
C7 C6 H6 120.5 . .
C5 C6 C7 119.1(6) . .
C5 C6 H6 120.5 . .
O5 C14 O4 125.9(6) . .
O5 C14 C11 117.8(6) . .
O4 C14 C11 116.4(6) . .
O8 C27 C28 124.7(6) . .
O8 C27 C26 115.4(6) . .
C28 C27 C26 119.8(6) . .
C84 C83 H83 120.2 . .
C84 C83 C82 119.5(6) . .
C82 C83 H83 120.2 . .
C37 C38 H38 120.3 . .
C37 C38 C39 119.4(7) . .
C39 C38 H38 120.3 . .
C27 C28 H28 119.9 . .
C29 C28 C27 120.2(6) . .
C29 C28 H28 119.9 . .
C12 C11 C14 120.3(6) . .
C10 C11 C12 118.8(6) . .
C10 C11 C14 120.9(6) . .
O16 C75 O17 123.9(6) . .
O16 C75 C76 117.2(6) . .
O17 C75 C76 118.7(5) . .
C30 C31 H31 120.2 . .
C32 C31 C30 119.7(7) . .
C32 C31 H31 120.2 . .
C24 C29 C28 120.1(6) . .
C24 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C71 C70 C69 118.3(6) . .
C71 C70 H70 120.8 . .
C69 C70 H70 120.8 . .
C62 C61 H61 120.6 . .
C60 C61 H61 120.6 . .
C60 C61 C62 118.8(6) . .
C55 C56 H56 120.3 . .
C55 C56 C57 119.4(6) . .
C57 C56 H56 120.3 . .
C24 C25 H25 120.3 . .
C26 C25 C24 119.3(6) . .
C26 C25 H25 120.3 . .
C3 C4 C5 119.5(7) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C38 C39 C42 118.9(6) . .
C40 C39 C38 117.5(6) . .
C40 C39 C42 123.5(6) . .
C63 C62 H62 119.9 . .
C61 C62 C63 120.2(6) . .
C61 C62 H62 119.9 . .
C12 C13 H13 119.6 . .
C8 C13 C12 120.8(6) . .
C8 C13 H13 119.6 . .
N1 C15 H15 118.8 . .
N1 C15 C16 122.4(7) . .
C16 C15 H15 118.8 . .
C27 C26 H26 119.9 . .
C25 C26 C27 120.2(6) . .
C25 C26 H26 119.9 . .
N8 C74 H74A 109.9 . .
N8 C74 H74B 109.9 . .
N8 C74 C73 109.1(5) . 3_575
H74A C74 H74B 108.3 . .
C73 C74 H74A 109.9 3_575 .
C73 C74 H74B 109.9 3_575 .
C49 C48 C47 119.8(6) . .
C52 C48 C49 117.9(6) . .
C52 C48 C47 122.3(6) . .
C80 C79 O18 120.0(6) . .
C80 C79 C78 121.4(6) . .
C78 C79 O18 118.5(6) . .
O18 C82 C83 116.0(6) . .
C87 C82 O18 123.8(6) . .
C87 C82 C83 120.1(6) . .
C81 C80 H80 120.4 . .
C79 C80 C81 119.2(6) . .
C79 C80 H80 120.4 . .
N6 C51 H51 118.5 . .
N6 C51 C52 122.9(6) . .
C52 C51 H51 118.5 . .
O3 C8 C9 122.4(6) . .
C13 C8 O3 116.9(6) . .
C13 C8 C9 120.5(6) . .
C59 C58 H58 119.7 . .
C59 C58 C57 120.7(7) . .
C57 C58 H58 119.7 . .
C56 C57 O13 116.1(6) . .
C58 C57 O13 124.0(6) . .
C58 C57 C56 120.0(6) . .
C18 C17 C16 118.4(6) . .
C18 C17 C20 122.7(7) . .
C16 C17 C20 118.8(7) . .
C48 C52 C51 120.6(6) . .
C48 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
N5 C44 H44A 109.4 . .
N5 C44 H44B 109.4 . .
N5 C44 C43 111.1(6) . .
H44A C44 H44B 108.0 . .
C43 C44 H44A 109.4 . .
C43 C44 H44B 109.4 . .
N7 C67 H67 119.4 . .
N7 C67 C68 121.3(6) . .
C68 C67 H67 119.4 . .
N2 C22 H22A 109.1 . .
N2 C22 H22B 109.1 . .
N2 C22 C21 112.4(6) . 3_745
H22A C22 H22B 107.9 . .
C21 C22 H22A 109.1 3_745 .
C21 C22 H22B 109.1 3_745 .
C77 C78 H78 120.7 . .
C79 C78 C77 118.6(6) . .
C79 C78 H78 120.7 . .
C82 C87 H87 119.9 . .
C82 C87 C86 120.2(7) . .
C86 C87 H87 119.9 . .
C85 C86 C87 120.1(7) . .
C85 C86 H86 120.0 . .
C87 C86 H86 120.0 . .
N3 C41 H41 118.1 . .
N3 C41 C40 123.8(7) . .
C40 C41 H41 118.1 . .
N8 C72 C69 112.1(5) . .
N8 C72 H72A 109.2 . .
N8 C72 H72B 109.2 . .
C69 C72 H72A 109.2 . .
C69 C72 H72B 109.2 . .
H72A C72 H72B 107.9 . .
C64 C65 H65 120.6 . .
C60 C65 C64 118.7(7) . .
C60 C65 H65 120.6 . .
N8 C73 C74 109.8(6) . 3_575
N8 C73 H73A 109.7 . .
N8 C73 H73B 109.7 . .
C74 C73 H73A 109.7 3_575 .
C74 C73 H73B 109.7 3_575 .
H73A C73 H73B 108.2 . .
C17 C18 H18 120.8 . .
C17 C18 C19 118.5(7) . .
C19 C18 H18 120.8 . .
C61 C60 O13 119.1(6) . .
C61 C60 C65 122.1(7) . .
C65 C60 O13 118.6(6) . .
N4 C46 H46A 109.9 . .
N4 C46 H46B 109.9 . .
N4 C46 C45 109.0(6) . .
H46A C46 H46B 108.3 . .
C45 C46 H46A 109.9 . .
C45 C46 H46B 109.9 . .
N5 C45 C46 110.5(6) . .
N5 C45 H45A 109.6 . .
N5 C45 H45B 109.6 . .
C46 C45 H45A 109.6 . .
C46 C45 H45B 109.6 . .
H45A C45 H45B 108.1 . .
N4 C42 C39 112.2(6) . .
N4 C42 H42A 109.2 . .
N4 C42 H42B 109.2 . .
C39 C42 H42A 109.2 . .
C39 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
N1 C19 C18 123.8(7) . .
N1 C19 H19 118.1 . .
C18 C19 H19 118.1 . .
N4 C43 C44 109.7(6) . .
N4 C43 H43A 109.7 . .
N4 C43 H43B 109.7 . .
C44 C43 H43A 109.7 . .
C44 C43 H43B 109.7 . .
H43A C43 H43B 108.2 . .
C69 C68 C67 122.3(6) . .
C69 C68 H68 118.8 . .
C67 C68 H68 118.8 . .
C39 C40 H40 120.4 . .
C41 C40 C39 119.2(7) . .
C41 C40 H40 120.4 . .
C15 C16 H16 120.4 . .
C17 C16 C15 119.2(7) . .
C17 C16 H16 120.4 . .
N5 C47 C48 113.1(6) . .
N5 C47 H47A 109.0 . .
N5 C47 H47B 109.0 . .
C48 C47 H47A 109.0 . .
C48 C47 H47B 109.0 . .
H47A C47 H47B 107.8 . .
N2 C21 C22 109.9(6) . 3_745
N2 C21 H21A 109.7 . .
N2 C21 H21B 109.7 . .
C22 C21 H21A 109.7 3_745 .
C22 C21 H21B 109.7 3_745 .
H21A C21 H21B 108.2 . .
N2 C20 C17 112.2(6) . .
N2 C20 H20A 109.2 . .
N2 C20 H20B 109.2 . .
C17 C20 H20A 109.2 . .
C17 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C11 C10 H10 118.9 . .
C11 C10 C9 122.1(7) . .
C9 C10 H10 118.9 . .
C8 C9 C10 117.9(7) . .
C8 C9 H9 121.0 . .
C10 C9 H9 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co4 Co3 2.6331(12) .
Co4 O14 2.033(4) 2_545
Co4 O16 2.047(4) .
Co4 O20 2.032(4) 2_544
Co4 O12 2.037(4) .
Co4 N7 2.053(5) .
Co2 Co1 2.6576(11) .
Co2 O2 2.032(4) .
Co2 O10 2.039(4) 2_644
Co2 O5 2.034(4) 2_645
Co2 O6 2.028(4) .
Co2 N3 2.062(5) .
Co1 O9 2.052(4) 2_644
Co1 O1 2.039(4) .
Co1 O7 2.023(4) .
Co1 O4 2.050(5) 2_645
Co1 N1 2.073(5) .
Co3 O19 2.047(4) 2_544
Co3 O11 2.042(4) .
Co3 O15 2.043(4) 2_545
Co3 O17 2.042(5) .
Co3 N6 2.064(5) .
O2 C1 1.266(7) .
O14 C66 1.267(8) .
O9 C36 1.259(7) .
O19 C88 1.268(7) .
O16 C75 1.279(7) .
O10 C36 1.253(8) .
O20 C88 1.258(8) .
O11 C53 1.266(7) .
O1 C1 1.259(8) .
O7 C23 1.261(7) .
O5 C14 1.243(7) .
O6 C23 1.269(7) .
O12 C53 1.278(8) .
O15 C66 1.274(7) .
O4 C14 1.285(8) .
O17 C75 1.280(8) .
N3 C37 1.346(8) .
N3 C41 1.312(8) .
N6 C50 1.369(8) .
N6 C51 1.327(8) .
N1 C15 1.317(9) .
N1 C19 1.330(8) .
N7 C71 1.320(8) .
N7 C67 1.358(8) .
O18 C79 1.389(8) .
O18 C82 1.368(8) .
O8 C30 1.379(8) .
O8 C27 1.382(8) .
O13 C57 1.384(8) .
O13 C60 1.418(8) .
O3 C5 1.385(8) .
O3 C8 1.391(8) .
N8 C74 1.464(8) .
N8 C72 1.467(8) .
N8 C73 1.468(8) .
N5 C44 1.463(8) .
N5 C45 1.443(8) .
N5 C47 1.451(8) .
C34 H34 0.9300 .
C34 C33 1.389(9) .
C34 C35 1.373(9) .
N2 C22 1.455(9) .
N2 C21 1.473(8) .
N2 C20 1.460(10) .
C85 C88 1.488(9) .
C85 C84 1.410(9) .
C85 C86 1.375(9) .
C54 C55 1.398(9) .
C54 C53 1.479(9) .
C54 C59 1.401(9) .
C63 C66 1.486(8) .
C63 C64 1.383(9) .
C63 C62 1.404(9) .
N4 C46 1.463(9) .
N4 C42 1.461(9) .
N4 C43 1.482(8) .
C33 C36 1.522(8) .
C33 C32 1.391(9) .
C50 H50 0.9300 .
C50 C49 1.362(9) .
C71 H71 0.9300 .
C71 C70 1.384(9) .
C2 C3 1.378(9) .
C2 C7 1.406(9) .
C2 C1 1.494(8) .
C3 H3 0.9300 .
C3 C4 1.383(9) .
C76 C81 1.402(9) .
C76 C77 1.387(9) .
C76 C75 1.475(9) .
C64 H64 0.9300 .
C64 C65 1.395(9) .
C37 H37 0.9300 .
C37 C38 1.367(10) .
C55 H55 0.9300 .
C55 C56 1.372(9) .
C7 H7 0.9300 .
C7 C6 1.422(9) .
C81 H81 0.9300 .
C81 C80 1.380(9) .
C23 C24 1.510(9) .
C84 H84 0.9300 .
C84 C83 1.379(9) .
C24 C29 1.374(9) .
C24 C25 1.411(9) .
C69 C70 1.422(9) .
C69 C72 1.494(9) .
C69 C68 1.337(10) .
C49 H49 0.9300 .
C49 C48 1.401(9) .
C12 H12 0.9300 .
C12 C11 1.397(9) .
C12 C13 1.388(9) .
C35 H35 0.9300 .
C35 C30 1.392(9) .
C77 H77 0.9300 .
C77 C78 1.402(9) .
C59 H59 0.9300 .
C59 C58 1.343(9) .
C5 C6 1.377(10) .
C5 C4 1.385(9) .
C30 C31 1.385(10) .
C32 H32 0.9300 .
C32 C31 1.372(9) .
C6 H6 0.9300 .
C14 C11 1.499(9) .
C27 C28 1.386(9) .
C27 C26 1.398(9) .
C83 H83 0.9300 .
C83 C82 1.411(9) .
C38 H38 0.9300 .
C38 C39 1.383(9) .
C28 H28 0.9300 .
C28 C29 1.374(9) .
C11 C10 1.352(9) .
C31 H31 0.9300 .
C29 H29 0.9300 .
C70 H70 0.9300 .
C61 H61 0.9300 .
C61 C62 1.403(9) .
C61 C60 1.371(10) .
C56 H56 0.9300 .
C56 C57 1.381(9) .
C25 H25 0.9300 .
C25 C26 1.366(9) .
C4 H4 0.9300 .
C39 C42 1.521(9) .
C39 C40 1.380(10) .
C62 H62 0.9300 .
C13 H13 0.9300 .
C13 C8 1.354(9) .
C15 H15 0.9300 .
C15 C16 1.393(10) .
C26 H26 0.9300 .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C74 C73 1.530(9) 3_575
C48 C52 1.356(10) .
C48 C47 1.519(9) .
C79 C80 1.377(9) .
C79 C78 1.387(9) .
C82 C87 1.366(10) .
C80 H80 0.9300 .
C51 H51 0.9300 .
C51 C52 1.360(9) .
C8 C9 1.394(10) .
C58 H58 0.9300 .
C58 C57 1.380(9) .
C17 C18 1.369(10) .
C17 C16 1.376(10) .
C17 C20 1.537(9) .
C52 H52 0.9300 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 C43 1.493(10) .
C67 H67 0.9300 .
C67 C68 1.370(10) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 C21 1.508(11) 3_745
C78 H78 0.9300 .
C87 H87 0.9300 .
C87 C86 1.420(10) .
C86 H86 0.9300 .
C41 H41 0.9300 .
C41 C40 1.370(9) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C65 H65 0.9300 .
C65 C60 1.392(10) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C18 H18 0.9300 .
C18 C19 1.378(9) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C46 C45 1.523(10) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C19 H19 0.9300 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C68 H68 0.9300 .
C40 H40 0.9300 .
C16 H16 0.9300 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C10 H10 0.9300 .
C10 C9 1.403(10) .
C9 H9 0.9300 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 -0.861 -0.739 2125.6 367.0
2 0.500 -0.357 -0.757 2125.6 367.0
