# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_co4pzdz
_database_code_depnum_ccdc_archive 'CCDC 1945133'
loop_
_audit_author_name
_audit_author_address
'Zhilin Guo'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_date             2020-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H64 Co4 N36, 3(C H Cl3), 2(C H4 O), 4(C24 H20 B), 4(C2 H3 N)'
_chemical_formula_sum            'C165 H167 B4 Cl9 Co4 N40 O2'
_chemical_formula_weight         3340.39
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.9901(18)
_cell_length_b                   19.0049(19)
_cell_length_c                   28.923(3)
_cell_angle_alpha                89.170(5)
_cell_angle_beta                 72.435(5)
_cell_angle_gamma                62.773(5)
_cell_volume                     8293.6(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9318
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            197542
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         0.746
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30330
_reflns_number_total             37633
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.464
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2104
_refine_ls_number_reflns         37633
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+14.2202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl3A-C3AA = Cl0A-C2AA = Cl6A-C4AA = Cl7A-C4AA = Cl1A-C2AA = Cl8A-C4AA = Cl2A-
 C2AA = Cl5A-C3AA = Cl4A-C3AA
 1.79 with sigma of 0.02
 C1A-C1B = C163-C160
 1.5 with sigma of 0.02
 N38A-C1A
 1.1 with sigma of 0.02
 C160-N38
 1.1 with sigma of 0.02
 O3-C1AA
 1.42 with sigma of 0.01
 Cl6A-Cl7A = Cl0A-Cl1A = Cl3A-Cl5A
 2.88 with sigma of 0.04
 Cl3A-Cl4A = Cl0A-Cl2A = Cl8A-Cl6A
 2.88 with sigma of 0.04
 Cl4A-Cl5A = Cl2A-Cl1A = Cl8A-Cl7A
 2.88 with sigma of 0.04
 C1B-N38A
 2.56 with sigma of 0.04
 N38-C163
 2.65 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl0A \\sim C2AA \\sim Cl2A \\sim Cl1A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
N38 \\sim C160 \\sim C163: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl0A) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(Cl1A) \\sim Ueq,
Uanis(Cl2A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C0AA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C161) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C163) \\sim Ueq, Uanis(C160) \\sim Ueq, Uanis(N38) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3A) = Uanis(Cl0A) = Uanis(Cl6A)
Uanis(C2AA) = Uanis(C3AA) = Uanis(C4AA)
Uanis(Cl8A) = Uanis(Cl5A)
Uanis(Cl1A) = Uanis(Cl7A)
Uanis(Cl4A) = Uanis(Cl2A)
Uanis(C163) = Uanis(C1B)
Uanis(C160) = Uanis(C1A)
Uanis(N38) = Uanis(N38A)
4. Others
 Sof(Cl5A)=Sof(Cl4A)=Sof(Cl6A)=Sof(Cl7A)=Sof(Cl3A)=Sof(Cl8A)=Sof(C4AA)=
 Sof(H4AA)=Sof(C3AA)=Sof(H3AA)=0.5*(1-FVAR(2))
 Sof(Cl0A)=Sof(Cl2A)=Sof(Cl1A)=Sof(C2AA)=Sof(H2AA)=FVAR(1)
 Sof(C1A)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(N38A)=1-FVAR(2)
 Sof(N38)=Sof(C160)=Sof(C163)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(2)
 Fixed Sof: O2(0.5) H2(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) O3(0.5)
 H3(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
5.a Ternary CH refined with riding coordinates:
 C144(H144), C162(H162), C2AA(H2AA), C4AA(H4AA), C3AA(H3AA)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28), C33(H33), C38(H38), C44(H44), C45(H45), C49(H49), C51(H51),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70),
  C71(H71), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80),
 C81(H81), C82(H82), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90),
  C91(H91), C92(H92), C94(H94), C95(H95), C96(H96), C97(H97), C98(H98),
 C99(H99), C100(H100), C101(H101), C102(H102), C107(H107), C108(H108),
 C111(H111), C112(H112), C114(H114), C115(H115), C116(H116), C117(H117),
 C119(H119), C120(H120), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C127(H127), C130(H130), C131(H131), C132(H132), C133(H133),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C139(H139),
 C140(H140), C141(H141), C142(H142), C143(H143), C145(H145), C146(H146),
 C147(H147), C148(H148), C149(H149), C150(H150), C153(H153), C154(H154),
 C158(H158)
5.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C73(H73A,H73B,H73C), C84(H84A,H84B,
 H84C), C93(H93A,H93B,H93C), C103(H10A,H10B,H10C), C104(H10D,H10E,H10F),
 C105(H10G,H10H,H10I), C109(H10J,H10K,H10L), C110(H11A,H11B,H11C), C113(H11D,
 H11E,H11F), C118(H11G,H11H,H11I), C121(H12A,H12B,H12C), C128(H12D,H12E,H12F),
 C129(H12G,H12H,H12I), C151(H15D,H15E,H15F), C152(H15A,H15B,H15C), C156(H15J,
 H15K,H15L), C159(H15G,H15H,H15I), C161(H16D,H16E,H16F), C163(H16A,H16B,H16C),
 C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Co1 Co 0.13398(2) 0.78590(2) 0.18341(2) 0.01370(7) Uani 1 1 d . . . . .
Co2 Co -0.03952(2) 0.75390(2) 0.26598(2) 0.01461(7) Uani 1 1 d . . . . .
Co3 Co -0.16422(2) 0.95733(2) 0.32362(2) 0.01457(7) Uani 1 1 d . . . . .
Co4 Co 0.01502(2) 0.98684(2) 0.24589(2) 0.01407(7) Uani 1 1 d . . . . .
Cl1 Cl 0.47372(7) 0.78224(6) -0.04552(4) 0.0576(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54306(7) 0.70525(7) 0.03062(3) 0.0588(3) Uani 1 1 d . . . . .
Cl3 Cl 0.63393(8) 0.63152(6) -0.07009(4) 0.0687(3) Uani 1 1 d . . . . .
Cl4 Cl -0.21730(10) 1.36890(8) 0.41943(5) 0.0897(4) Uani 1 1 d . . . . .
Cl5 Cl -0.38192(11) 1.48625(10) 0.48660(7) 0.1156(6) Uani 1 1 d . . . . .
Cl6 Cl -0.28575(14) 1.33124(15) 0.51436(8) 0.1383(8) Uani 1 1 d . . . . .
N15 N -0.18623(13) 1.04871(11) 0.27583(7) 0.0154(4) Uani 1 1 d . . . . .
N28 N -0.12973(13) 0.87162(12) 0.26699(7) 0.0173(4) Uani 1 1 d . . . . .
N16 N -0.11684(13) 1.05213(11) 0.24344(7) 0.0153(4) Uani 1 1 d . . . . .
N17 N -0.05073(13) 1.09215(11) 0.17587(7) 0.0166(4) Uani 1 1 d . . . . .
N22 N 0.19507(13) 0.83661(11) 0.21713(7) 0.0149(4) Uani 1 1 d . . . . .
N4 N -0.00199(13) 0.72867(11) 0.18694(7) 0.0161(4) Uani 1 1 d . . . . .
N7 N 0.01931(13) 0.64547(12) 0.29343(7) 0.0184(4) Uani 1 1 d . . . . .
N25 N 0.07743(13) 0.76176(12) 0.25141(7) 0.0170(4) Uani 1 1 d . . . . .
N3 N 0.06119(13) 0.74248(11) 0.15610(7) 0.0155(4) Uani 1 1 d . . . . .
N24 N 0.26494(13) 0.69348(12) 0.17114(7) 0.0175(4) Uani 1 1 d . . . . .
N13 N -0.30259(13) 1.01297(12) 0.33214(7) 0.0186(4) Uani 1 1 d . . . . .
N14 N -0.33098(13) 1.07617(12) 0.30608(7) 0.0189(4) Uani 1 1 d . . . . .
N34 N 0.03673(13) 0.90352(11) 0.19048(7) 0.0171(4) Uani 1 1 d . . . . .
N23 N 0.31517(13) 0.71300(12) 0.19102(7) 0.0169(4) Uani 1 1 d . . . . .
N32 N -0.01058(14) 0.94289(12) 0.34361(7) 0.0202(4) Uani 1 1 d . . . . .
N18 N 0.01885(13) 1.06734(12) 0.19414(7) 0.0184(4) Uani 1 1 d . . . . .
N9 N -0.07116(13) 0.78479(11) 0.34381(7) 0.0162(4) Uani 1 1 d . . . . .
N10 N -0.12247(13) 0.86104(11) 0.36629(7) 0.0154(4) Uani 1 1 d . . . . .
N31 N -0.03882(13) 0.94866(12) 0.30955(7) 0.0177(4) Uani 1 1 d . . . . .
N26 N 0.10830(13) 0.75628(12) 0.28423(7) 0.0186(4) Uani 1 1 d . . . . .
N8 N 0.02372(13) 0.65251(12) 0.34002(7) 0.0187(4) Uani 1 1 d . . . . .
N21 N 0.14745(13) 0.90958(11) 0.24427(7) 0.0151(4) Uani 1 1 d . . . . .
N12 N -0.20658(13) 1.01211(12) 0.39636(7) 0.0189(4) Uani 1 1 d . . . . .
N11 N -0.18000(13) 0.96135(12) 0.42980(7) 0.0174(4) Uani 1 1 d . . . . .
N1 N 0.17687(13) 0.78258(12) 0.10623(7) 0.0169(4) Uani 1 1 d . . . . .
N5 N -0.11493(13) 0.69705(12) 0.20508(7) 0.0191(4) Uani 1 1 d . . . . .
N20 N 0.12383(13) 1.00832(12) 0.29971(7) 0.0180(4) Uani 1 1 d . . . . .
N19 N 0.04259(13) 1.05007(12) 0.29269(7) 0.0186(4) Uani 1 1 d . . . . .
N6 N -0.12369(13) 0.71198(12) 0.25364(7) 0.0191(4) Uani 1 1 d . . . . .
N2 N 0.13942(13) 0.75512(12) 0.08072(7) 0.0167(4) Uani 1 1 d . . . . .
O1 O 0.19969(15) 0.33647(14) 0.23150(10) 0.0437(6) Uani 1 1 d . . . . .
H1 H 0.205873 0.300117 0.249197 0.066 Uiso 1 1 calc GR . . . .
N29 N -0.16701(15) 0.89153(12) 0.23647(8) 0.0225(4) Uani 1 1 d . . . . .
N35 N 0.00079(14) 0.91957(12) 0.15935(8) 0.0218(4) Uani 1 1 d . . . . .
N27 N 0.13670(16) 0.75103(15) 0.31555(8) 0.0304(5) Uani 1 1 d . . . . .
N33 N 0.01563(17) 0.93766(16) 0.37592(9) 0.0323(5) Uani 1 1 d . . . . .
C1 C -0.12780(15) 1.09282(13) 0.20611(8) 0.0166(4) Uani 1 1 d . . . . .
C2 C -0.39261(16) 1.40145(14) 0.11627(9) 0.0203(5) Uani 1 1 d . . . . .
C3 C -0.02900(16) 0.72832(14) 0.36784(8) 0.0181(5) Uani 1 1 d . . . . .
C4 C -0.51126(16) 1.43286(14) 0.20126(9) 0.0201(5) Uani 1 1 d . . . . .
C5 C -0.28586(16) 0.70029(15) 0.62200(9) 0.0216(5) Uani 1 1 d . . . . .
C6 C -0.26526(16) 1.08548(14) 0.27013(9) 0.0176(5) Uani 1 1 d . . . . .
C7 C -0.35894(17) 1.45580(15) 0.11097(10) 0.0242(5) Uani 1 1 d . . . . .
H7 H -0.340515 1.466524 0.136335 0.029 Uiso 1 1 calc R . . . .
C8 C 0.32278(16) 0.62753(14) 0.13927(9) 0.0188(5) Uani 1 1 d . . . . .
C9 C 0.07002(15) 0.74149(13) 0.10862(8) 0.0161(4) Uani 1 1 d . . . . .
C10 C 0.27168(15) 0.78549(13) 0.22200(8) 0.0157(4) Uani 1 1 d . . . . .
C11 C 0.07071(17) 0.56882(15) 0.27519(10) 0.0236(5) Uani 1 1 d . . . . .
C12 C -0.40985(16) 1.27769(15) 0.15785(9) 0.0204(5) Uani 1 1 d . . . . .
C13 C -0.05537(16) 0.71448(14) 0.16983(9) 0.0178(5) Uani 1 1 d . . . . .
C14 C -0.25541(16) 1.08483(14) 0.42203(9) 0.0194(5) Uani 1 1 d . . . . .
C15 C 0.17794(15) 0.92993(14) 0.27551(8) 0.0166(4) Uani 1 1 d . . . . .
C16 C 0.40445(16) 0.66004(14) 0.17013(9) 0.0201(5) Uani 1 1 d . . . . .
C17 C -0.58810(17) 1.44266(15) 0.19288(9) 0.0236(5) Uani 1 1 d . . . . .
H17 H -0.582328 1.406311 0.168169 0.028 Uiso 1 1 calc R . . . .
C18 C 0.08395(17) 1.07083(14) 0.15872(9) 0.0216(5) Uani 1 1 d . . . . .
C19 C -0.17238(17) 0.68004(16) 0.27855(10) 0.0239(5) Uani 1 1 d . . . . .
C20 C 0.40987(16) 0.60555(15) 0.13754(9) 0.0215(5) Uani 1 1 d . . . . .
H20 H 0.462567 0.560974 0.117361 0.026 Uiso 1 1 calc R . . . .
C21 C -0.05322(17) 0.71911(15) 0.12093(9) 0.0220(5) Uani 1 1 d . . . . .
H21 H -0.095670 0.713840 0.110230 0.026 Uiso 1 1 calc R . . . .
C22 C -0.00002(17) 1.11807(15) 0.32300(9) 0.0217(5) Uani 1 1 d . . . . .
C23 C 0.25536(17) 0.87516(15) 0.28484(9) 0.0222(5) Uani 1 1 d . . . . .
H23 H 0.273256 0.889201 0.309419 0.027 Uiso 1 1 calc R . . . .
C24 C 0.30339(16) 0.80163(15) 0.25740(9) 0.0213(5) Uani 1 1 d . . . . .
H24 H 0.356410 0.762481 0.261869 0.026 Uiso 1 1 calc R . . . .
C25 C -0.52461(18) 1.49049(15) 0.23707(9) 0.0251(5) Uani 1 1 d . . . . .
H25 H -0.474669 1.487695 0.243533 0.030 Uiso 1 1 calc R . . . .
C26 C -0.26064(17) 1.08180(15) 0.47167(9) 0.0229(5) Uani 1 1 d . . . . .
H26 H -0.292030 1.125988 0.497219 0.028 Uiso 1 1 calc R . . . .
C27 C 0.01171(17) 0.73139(15) 0.08950(9) 0.0207(5) Uani 1 1 d . . . . .
H27 H 0.017520 0.733086 0.055803 0.025 Uiso 1 1 calc R . . . .
C28 C -0.28929(18) 0.65983(15) 0.66283(10) 0.0258(5) Uani 1 1 d . . . . .
H28 H -0.265907 0.668299 0.686333 0.031 Uiso 1 1 calc R . . . .
C29 C 0.18349(17) 0.74191(14) 0.03084(8) 0.0203(5) Uani 1 1 d . . . . .
C30 C 0.07965(18) 0.57923(15) 0.34990(10) 0.0261(6) Uani 1 1 d . . . . .
C31 C -0.42061(16) 0.66240(15) 0.32607(10) 0.0229(5) Uani 1 1 d . . . . .
C32 C 0.24252(16) 0.78750(14) 0.07266(9) 0.0201(5) Uani 1 1 d . . . . .
C33 C -0.61712(17) 0.70472(16) 0.35425(10) 0.0253(5) Uani 1 1 d . . . . .
H33 H -0.570182 0.656055 0.334593 0.030 Uiso 1 1 calc R . . . .
C34 C -0.25048(18) 0.79481(15) 0.66903(9) 0.0226(5) Uani 1 1 d . . . . .
C35 C -0.02754(17) 1.10875(14) 0.12858(9) 0.0220(5) Uani 1 1 d . . . . .
C36 C -0.48138(17) 0.81789(15) 0.32932(9) 0.0224(5) Uani 1 1 d . . . . .
C37 C -0.37553(16) 1.02228(15) 0.36687(9) 0.0212(5) Uani 1 1 d . . . . .
C38 C -0.33939(18) 1.21637(15) 0.12101(10) 0.0250(5) Uani 1 1 d . . . . .
H38 H -0.295686 1.227431 0.099465 0.030 Uiso 1 1 calc R . . . .
C39 C -0.29017(16) 0.83430(15) 0.58577(9) 0.0197(5) Uani 1 1 d . . . . .
C40 C -0.48876(16) 0.75362(15) 0.41518(9) 0.0225(5) Uani 1 1 d . . . . .
C41 C -0.59637(17) 0.76119(15) 0.36941(9) 0.0208(5) Uani 1 1 d . . . . .
C42 C 0.13170(17) 1.05218(15) 0.33412(9) 0.0210(5) Uani 1 1 d . . . . .
C43 C -0.12939(15) 0.87958(14) 0.41212(8) 0.0170(4) Uani 1 1 d . . . . .
N36 N -0.0322(2) 0.93334(15) 0.12969(10) 0.0410(7) Uani 1 1 d . . . . .
C44 C -0.03795(19) 0.74411(16) 0.41724(9) 0.0274(6) Uani 1 1 d . . . . .
H44 H -0.009899 0.702356 0.434361 0.033 Uiso 1 1 calc R . . . .
C45 C -0.21038(16) 1.13322(15) 0.19869(9) 0.0205(5) Uani 1 1 d . . . . .
H45 H -0.216999 1.162646 0.172057 0.025 Uiso 1 1 calc R . . . .
C46 C 0.16446(19) 0.70713(18) -0.00740(9) 0.0287(6) Uani 1 1 d . . . . .
H46A H 0.159190 0.659710 0.002700 0.043 Uiso 1 1 calc GR . . . .
H46B H 0.212888 0.691971 -0.038615 0.043 Uiso 1 1 calc GR . . . .
H46C H 0.108826 0.746912 -0.011343 0.043 Uiso 1 1 calc GR . . . .
C47 C -0.26453(18) 0.81448(17) 0.06553(10) 0.0277(6) Uani 1 1 d . . . . .
C48 C -0.33693(17) 1.34351(14) 0.19401(9) 0.0211(5) Uani 1 1 d . . . . .
C49 C -0.09170(19) 0.66835(16) 0.01870(10) 0.0268(6) Uani 1 1 d . . . . .
H49 H -0.137274 0.671147 0.047030 0.032 Uiso 1 1 calc R . . . .
C50 C 0.29367(18) 0.58693(16) 0.11038(10) 0.0266(6) Uani 1 1 d . . . . .
H50A H 0.232290 0.599461 0.128138 0.040 Uiso 1 1 calc GR . . . .
H50B H 0.332078 0.528958 0.105589 0.040 Uiso 1 1 calc GR . . . .
H50C H 0.297500 0.605650 0.078420 0.040 Uiso 1 1 calc GR . . . .
C51 C -0.28025(16) 1.12861(15) 0.23099(9) 0.0214(5) Uani 1 1 d . . . . .
H51 H -0.337061 1.153578 0.227264 0.026 Uiso 1 1 calc R . . . .
C52 C -0.17895(19) 0.78559(17) 0.68342(10) 0.0274(6) Uani 1 1 d . . . . .
H52 H -0.120482 0.755075 0.661095 0.033 Uiso 1 1 calc R . . . .
C53 C -0.34748(16) 0.91383(15) 0.60776(9) 0.0222(5) Uani 1 1 d . . . . .
H53 H -0.357172 0.927453 0.641300 0.027 Uiso 1 1 calc R . . . .
C54 C -0.27734(18) 0.81960(15) 0.53557(9) 0.0239(5) Uani 1 1 d . . . . .
H54 H -0.236808 0.767199 0.518345 0.029 Uiso 1 1 calc R . . . .
C55 C 0.05356(18) 1.12149(15) 0.34905(10) 0.0249(5) Uani 1 1 d . . . . .
H55 H 0.037874 1.164416 0.372707 0.030 Uiso 1 1 calc R . . . .
C56 C -0.35974(18) 0.59824(16) 0.34198(11) 0.0293(6) Uani 1 1 d . . . . .
H56 H -0.358951 0.604686 0.374309 0.035 Uiso 1 1 calc R . . . .
C57 C 0.05737(17) 1.09632(15) 0.11771(10) 0.0257(5) Uani 1 1 d . . . . .
H57 H 0.092116 1.103568 0.087913 0.031 Uiso 1 1 calc R . . . .
C58 C -0.33465(19) 0.83793(16) 0.70519(10) 0.0260(5) Uani 1 1 d . . . . .
H58 H -0.385284 0.844215 0.697958 0.031 Uiso 1 1 calc R . . . .
C59 C -0.47193(18) 1.25670(16) 0.18774(10) 0.0258(5) Uani 1 1 d . . . . .
H59 H -0.520517 1.295431 0.213757 0.031 Uiso 1 1 calc R . . . .
C60 C -0.26197(19) 0.82555(16) -0.02795(10) 0.0277(6) Uani 1 1 d . . . . .
C61 C -0.42120(16) 1.12589(15) 0.32625(10) 0.0234(5) Uani 1 1 d . . . . .
C62 C -0.13533(18) 0.71044(16) 0.58052(10) 0.0252(5) Uani 1 1 d . . . . .
C63 C -0.35149(19) 1.49463(17) 0.06992(11) 0.0322(6) Uani 1 1 d . . . . .
H63 H -0.327792 1.530611 0.067692 0.039 Uiso 1 1 calc R . . . .
C64 C -0.1903(2) 0.81957(19) 0.72939(11) 0.0346(7) Uani 1 1 d . . . . .
H64 H -0.140098 0.812583 0.737350 0.042 Uiso 1 1 calc R . . . .
C65 C -0.2232(2) 0.78678(18) -0.07636(11) 0.0341(6) Uani 1 1 d . . . . .
H65 H -0.161425 0.750605 -0.087949 0.041 Uiso 1 1 calc R . . . .
C66 C -0.18663(18) 0.89375(16) 0.00887(9) 0.0246(5) Uani 1 1 d . . . . .
C67 C -0.67226(18) 1.50322(16) 0.21916(10) 0.0280(6) Uani 1 1 d . . . . .
H67 H -0.722536 1.507156 0.212538 0.034 Uiso 1 1 calc R . . . .
C68 C -0.19507(19) 0.64407(18) 0.24711(10) 0.0291(6) Uani 1 1 d . . . . .
H68 H -0.230191 0.617820 0.256475 0.035 Uiso 1 1 calc R . . . .
C69 C -0.23553(19) 0.96604(16) -0.00644(10) 0.0288(6) Uani 1 1 d . . . . .
H69 H -0.284381 0.972535 -0.015739 0.035 Uiso 1 1 calc R . . . .
C70 C -0.47072(19) 0.80818(17) 0.43522(11) 0.0300(6) Uani 1 1 d . . . . .
H70 H -0.459181 0.844813 0.415496 0.036 Uiso 1 1 calc R . . . .
C71 C -0.08816(19) 0.82125(16) 0.43943(9) 0.0278(6) Uani 1 1 d . . . . .
H71 H -0.095242 0.835423 0.472430 0.033 Uiso 1 1 calc R . . . .
N30 N -0.2028(2) 0.91094(16) 0.20829(10) 0.0434(7) Uani 1 1 d . . . . .
C72 C -0.15760(18) 0.65360(16) 0.20068(10) 0.0252(5) Uani 1 1 d . . . . .
C73 C 0.21282(19) 1.02873(16) 0.34750(11) 0.0296(6) Uani 1 1 d . . . . .
H73A H 0.223357 0.982820 0.365409 0.044 Uiso 1 1 calc GR . . . .
H73B H 0.204682 1.073731 0.368260 0.044 Uiso 1 1 calc GR . . . .
H73C H 0.263796 1.014225 0.317641 0.044 Uiso 1 1 calc GR . . . .
C74 C -0.11029(19) 0.73393(16) -0.00685(10) 0.0256(5) Uani 1 1 d . . . . .
C75 C -0.41546(18) 0.64903(17) 0.27726(11) 0.0292(6) Uani 1 1 d . . . . .
H75 H -0.453517 0.691546 0.264290 0.035 Uiso 1 1 calc R . . . .
C76 C -0.2887(2) 1.31129(17) 0.26632(11) 0.0333(6) Uani 1 1 d . . . . .
H76 H -0.303023 1.306102 0.300166 0.040 Uiso 1 1 calc R . . . .
C77 C -0.0104(2) 0.59933(17) 0.00501(11) 0.0342(6) Uani 1 1 d . . . . .
H77 H -0.001201 0.557070 0.024227 0.041 Uiso 1 1 calc R . . . .
C78 C -0.3202(2) 0.68370(18) 0.58860(10) 0.0323(6) Uani 1 1 d . . . . .
H78 H -0.319838 0.709703 0.560299 0.039 Uiso 1 1 calc R . . . .
C79 C 0.24854(17) 0.76330(15) 0.02532(9) 0.0230(5) Uani 1 1 d . . . . .
H79 H 0.289813 0.762022 -0.004747 0.028 Uiso 1 1 calc R . . . .
C80 C -0.0971(2) 0.95336(18) 0.02219(11) 0.0318(6) Uani 1 1 d . . . . .
H80 H -0.049961 0.948449 0.032743 0.038 Uiso 1 1 calc R . . . .
C81 C -0.66999(17) 0.83161(16) 0.39804(10) 0.0252(5) Uani 1 1 d . . . . .
H81 H -0.660098 0.872149 0.409448 0.030 Uiso 1 1 calc R . . . .
C82 C 0.10900(19) 0.52607(16) 0.30933(10) 0.0304(6) Uani 1 1 d . . . . .
H82 H 0.148173 0.470281 0.304831 0.036 Uiso 1 1 calc R . . . .
C83 C -0.21228(17) 1.00369(15) 0.47608(9) 0.0207(5) Uani 1 1 d . . . . .
C84 C -0.29631(18) 1.15646(15) 0.39801(10) 0.0263(6) Uani 1 1 d . . . . .
H84A H -0.259244 1.146707 0.363616 0.039 Uiso 1 1 calc GR . . . .
H84B H -0.300884 1.203279 0.414971 0.039 Uiso 1 1 calc GR . . . .
H84C H -0.355579 1.166290 0.399714 0.039 Uiso 1 1 calc GR . . . .
C85 C -0.2151(2) 1.02849(18) -0.00850(11) 0.0360(7) Uani 1 1 d . . . . .
H85 H -0.249578 1.076191 -0.019440 0.043 Uiso 1 1 calc R . . . .
C86 C -0.35372(19) 1.33440(16) 0.24384(10) 0.0270(6) Uani 1 1 d . . . . .
H86 H -0.411574 1.344328 0.263089 0.032 Uiso 1 1 calc R . . . .
C87 C -0.3254(2) 0.60767(16) 0.67068(11) 0.0305(6) Uani 1 1 d . . . . .
H87 H -0.328018 0.582888 0.699466 0.037 Uiso 1 1 calc R . . . .
C88 C -0.08575(18) 0.74984(17) 0.56141(10) 0.0270(6) Uani 1 1 d . . . . .
H88 H -0.114910 0.806629 0.567465 0.032 Uiso 1 1 calc R . . . .
C89 C -0.45029(17) 1.09171(16) 0.36446(10) 0.0255(5) Uani 1 1 d . . . . .
H89 H -0.509724 1.111046 0.385477 0.031 Uiso 1 1 calc R . . . .
C90 C -0.41933(18) 1.38943(16) 0.07754(9) 0.0255(5) Uani 1 1 d . . . . .
H90 H -0.442672 1.353226 0.079381 0.031 Uiso 1 1 calc R . . . .
C91 C -0.18390(19) 1.30314(16) 0.19000(11) 0.0299(6) Uani 1 1 d . . . . .
H91 H -0.125554 1.292242 0.171017 0.036 Uiso 1 1 calc R . . . .
C92 C -0.37938(18) 0.95616(16) 0.53381(10) 0.0277(6) Uani 1 1 d . . . . .
H92 H -0.410547 0.996432 0.516864 0.033 Uiso 1 1 calc R . . . .
C93 C 0.47652(17) 0.66655(16) 0.18221(11) 0.0279(6) Uani 1 1 d . . . . .
H93A H 0.465825 0.721980 0.182627 0.042 Uiso 1 1 calc GR . . . .
H93B H 0.533808 0.631439 0.157402 0.042 Uiso 1 1 calc GR . . . .
H93C H 0.477131 0.650490 0.214498 0.042 Uiso 1 1 calc GR . . . .
C94 C -0.6084(2) 1.55144(16) 0.26336(10) 0.0311(6) Uani 1 1 d . . . . .
H94 H -0.614732 1.589185 0.287370 0.037 Uiso 1 1 calc R . . . .
C95 C -0.75670(18) 0.84447(17) 0.41038(10) 0.0282(6) Uani 1 1 d . . . . .
H95 H -0.804228 0.893109 0.429773 0.034 Uiso 1 1 calc R . . . .
C96 C -0.3534(2) 0.87775(18) -0.01388(11) 0.0327(6) Uani 1 1 d . . . . .
H96 H -0.383497 0.905383 0.018687 0.039 Uiso 1 1 calc R . . . .
C97 C -0.32157(18) 0.87863(17) 0.51011(10) 0.0267(6) Uani 1 1 d . . . . .
H97 H -0.312027 0.865649 0.476501 0.032 Uiso 1 1 calc R . . . .
C98 C 0.0573(2) 0.59198(18) -0.03653(12) 0.0372(7) Uani 1 1 d . . . . .
H98 H 0.112885 0.544707 -0.046348 0.045 Uiso 1 1 calc R . . . .
C99 C -0.68291(18) 1.55783(16) 0.25497(10) 0.0313(6) Uani 1 1 d . . . . .
H99 H -0.740278 1.598932 0.273443 0.038 Uiso 1 1 calc R . . . .
C100 C -0.24940(17) 1.32630(15) 0.16799(10) 0.0246(5) Uani 1 1 d . . . . .
H100 H -0.234031 1.330573 0.134021 0.030 Uiso 1 1 calc R . . . .
C101 C -0.4690(2) 0.8109(2) 0.48326(11) 0.0372(7) Uani 1 1 d . . . . .
H101 H -0.456503 0.849049 0.495352 0.045 Uiso 1 1 calc R . . . .
C102 C -0.3467(2) 0.87163(17) 0.75100(10) 0.0310(6) Uani 1 1 d . . . . .
H102 H -0.404729 0.900575 0.774062 0.037 Uiso 1 1 calc R . . . .
C103 C 0.0816(2) 0.53872(16) 0.22481(11) 0.0333(6) Uani 1 1 d . . . . .
H10A H 0.023758 0.549674 0.223148 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.121667 0.480947 0.217426 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.106539 0.565829 0.200843 0.050 Uiso 1 1 calc GR . . . .
C104 C -0.37019(19) 0.96400(17) 0.40229(10) 0.0299(6) Uani 1 1 d . . . . .
H10D H -0.313505 0.914872 0.389301 0.045 Uiso 1 1 calc GR . . . .
H10E H -0.418965 0.951520 0.407231 0.045 Uiso 1 1 calc GR . . . .
H10F H -0.374573 0.987216 0.433651 0.045 Uiso 1 1 calc GR . . . .
C105 C -0.19373(19) 0.96800(16) 0.52021(9) 0.0263(6) Uani 1 1 d . . . . .
H10G H -0.207982 0.923833 0.524428 0.039 Uiso 1 1 calc GR . . . .
H10H H -0.230118 1.008913 0.549269 0.039 Uiso 1 1 calc GR . . . .
H10I H -0.130896 0.947821 0.515938 0.039 Uiso 1 1 calc GR . . . .
C106 C -0.1813(2) 0.6184(2) 0.44386(12) 0.0409(7) Uani 1 1 d . . . . .
C107 C -0.1180(2) 0.89137(17) 0.02378(11) 0.0308(6) Uani 1 1 d . . . . .
H107 H -0.084056 0.844562 0.035630 0.037 Uiso 1 1 calc R . . . .
C108 C -0.77432(18) 0.78703(17) 0.39466(10) 0.0285(6) Uani 1 1 d . . . . .
H108 H -0.833446 0.795773 0.402883 0.034 Uiso 1 1 calc R . . . .
C109 C 0.29966(19) 0.81367(18) 0.08821(10) 0.0298(6) Uani 1 1 d . . . . .
H10J H 0.262781 0.856400 0.116293 0.045 Uiso 1 1 calc GR . . . .
H10K H 0.328765 0.833507 0.060954 0.045 Uiso 1 1 calc GR . . . .
H10L H 0.344704 0.768162 0.097503 0.045 Uiso 1 1 calc GR . . . .
C110 C 0.1043(2) 0.56546(17) 0.39566(11) 0.0385(7) Uani 1 1 d . . . . .
H11A H 0.123497 0.603899 0.402079 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.152727 0.510940 0.391369 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.052806 0.572567 0.423397 0.058 Uiso 1 1 calc GR . . . .
C111 C -0.1451(2) 1.02207(18) 0.00519(11) 0.0335(6) Uani 1 1 d . . . . .
H111 H -0.130408 1.064362 0.002910 0.040 Uiso 1 1 calc R . . . .
C112 C -0.3304(2) 1.14019(17) 0.11452(11) 0.0338(6) Uani 1 1 d . . . . .
H112 H -0.280641 1.100232 0.089590 0.041 Uiso 1 1 calc R . . . .
C113 C -0.1550(2) 0.6215(2) 0.15297(11) 0.0363(7) Uani 1 1 d . . . . .
H11D H -0.190181 0.665793 0.138116 0.055 Uiso 1 1 calc GR . . . .
H11E H -0.179504 0.584282 0.158698 0.055 Uiso 1 1 calc GR . . . .
H11F H -0.093495 0.593356 0.130825 0.055 Uiso 1 1 calc GR . . . .
C114 C -0.70410(19) 0.71694(17) 0.36681(10) 0.0295(6) Uani 1 1 d . . . . .
H114 H -0.714760 0.676499 0.356033 0.035 Uiso 1 1 calc R . . . .
C115 C -0.39111(18) 0.97413(16) 0.58269(10) 0.0261(5) Uani 1 1 d . . . . .
H115 H -0.428814 1.027446 0.599091 0.031 Uiso 1 1 calc R . . . .
C116 C -0.0385(2) 0.72390(17) -0.04861(11) 0.0328(6) Uani 1 1 d . . . . .
H116 H -0.046270 0.766683 -0.067317 0.039 Uiso 1 1 calc R . . . .
C117 C -0.4022(2) 0.89091(19) -0.04548(12) 0.0378(7) Uani 1 1 d . . . . .
H117 H -0.463851 0.927404 -0.034304 0.045 Uiso 1 1 calc R . . . .
C118 C -0.47044(19) 1.20282(18) 0.30927(12) 0.0378(7) Uani 1 1 d . . . . .
H11G H -0.438255 1.233648 0.305361 0.057 Uiso 1 1 calc GR . . . .
H11H H -0.529695 1.233630 0.333509 0.057 Uiso 1 1 calc GR . . . .
H11I H -0.475767 1.191781 0.277755 0.057 Uiso 1 1 calc GR . . . .
N37 N -0.1273(2) 0.6365(2) 0.43421(12) 0.0544(8) Uani 1 1 d . . . . .
C119 C -0.2689(2) 0.85143(19) 0.10855(11) 0.0345(6) Uani 1 1 d . . . . .
H119 H -0.240804 0.883902 0.105845 0.041 Uiso 1 1 calc R . . . .
C120 C -0.3613(2) 0.85121(19) -0.09297(12) 0.0384(7) Uani 1 1 d . . . . .
H120 H -0.394397 0.859637 -0.114535 0.046 Uiso 1 1 calc R . . . .
C121 C -0.08334(19) 1.12915(18) 0.09641(9) 0.0298(6) Uani 1 1 d . . . . .
H12A H -0.106468 1.091210 0.097397 0.045 Uiso 1 1 calc GR . . . .
H12B H -0.047398 1.126150 0.062674 0.045 Uiso 1 1 calc GR . . . .
H12C H -0.132847 1.183490 0.107992 0.045 Uiso 1 1 calc GR . . . .
C122 C -0.54142(19) 0.87312(17) 0.30881(10) 0.0294(6) Uani 1 1 d . . . . .
H122 H -0.594978 0.871560 0.312687 0.035 Uiso 1 1 calc R . . . .
C123 C -0.3001(2) 0.52494(17) 0.31170(13) 0.0399(8) Uani 1 1 d . . . . .
H123 H -0.259789 0.482618 0.323682 0.048 Uiso 1 1 calc R . . . .
C124 C -0.2743(2) 0.86317(19) 0.76318(10) 0.0355(7) Uani 1 1 d . . . . .
H124 H -0.282319 0.886941 0.794177 0.043 Uiso 1 1 calc R . . . .
C125 C -0.50600(19) 0.70255(18) 0.44708(10) 0.0298(6) Uani 1 1 d . . . . .
H125 H -0.519684 0.664804 0.435627 0.036 Uiso 1 1 calc R . . . .
N38 N 0.131(4) 0.547(2) 0.0969(18) 0.059(4) Uani 0.510(12) 1 d D U P A 2
C126 C -0.5040(2) 0.7046(2) 0.49490(11) 0.0367(7) Uani 1 1 d . . . . .
H126 H -0.515588 0.668373 0.514973 0.044 Uiso 1 1 calc R . . . .
C127 C -0.3573(2) 0.59235(19) 0.63639(12) 0.0372(7) Uani 1 1 d . . . . .
H127 H -0.380689 0.555986 0.640931 0.045 Uiso 1 1 calc R . . . .
C128 C 0.17157(18) 1.04828(18) 0.16479(11) 0.0318(6) Uani 1 1 d . . . . .
H12D H 0.162580 1.062289 0.199236 0.048 Uiso 1 1 calc GR . . . .
H12E H 0.199069 1.077227 0.144338 0.048 Uiso 1 1 calc GR . . . .
H12F H 0.210360 0.990576 0.154785 0.048 Uiso 1 1 calc GR . . . .
C129 C -0.1918(2) 0.6818(2) 0.33277(10) 0.0340(7) Uani 1 1 d . . . . .
H12G H -0.139037 0.641750 0.339344 0.051 Uiso 1 1 calc GR . . . .
H12H H -0.240849 0.669695 0.346648 0.051 Uiso 1 1 calc GR . . . .
H12I H -0.208319 0.734993 0.347798 0.051 Uiso 1 1 calc GR . . . .
C130 C -0.2995(2) 0.51389(18) 0.26459(13) 0.0395(8) Uani 1 1 d . . . . .
H130 H -0.259807 0.463767 0.244303 0.047 Uiso 1 1 calc R . . . .
C131 C -0.4130(2) 1.42864(17) 0.03630(10) 0.0325(6) Uani 1 1 d . . . . .
H131 H -0.432418 1.419159 0.011083 0.039 Uiso 1 1 calc R . . . .
C132 C 0.0038(2) 0.7101(2) 0.53408(11) 0.0360(7) Uani 1 1 d . . . . .
H132 H 0.034564 0.739676 0.522392 0.043 Uiso 1 1 calc R . . . .
C133 C -0.2039(2) 1.29608(17) 0.23933(11) 0.0337(6) Uani 1 1 d . . . . .
H133 H -0.159767 1.280929 0.254478 0.040 Uiso 1 1 calc R . . . .
C134 C -0.30848(19) 0.76818(18) 0.07264(11) 0.0317(6) Uani 1 1 d . . . . .
H134 H -0.308070 0.742203 0.044674 0.038 Uiso 1 1 calc R . . . .
C135 C -0.4652(2) 1.18133(18) 0.18079(12) 0.0353(7) Uani 1 1 d . . . . .
H135 H -0.509750 1.170211 0.201218 0.042 Uiso 1 1 calc R . . . .
N39 N 0.3736(3) 0.8803(2) 0.16680(14) 0.0660(10) Uani 1 1 d . . . . .
C136 C 0.0424(2) 0.65487(19) -0.06356(12) 0.0369(7) Uani 1 1 d . . . . .
H136 H 0.087817 0.650614 -0.092453 0.044 Uiso 1 1 calc R . . . .
C137 C -0.35680(19) 0.57594(19) 0.24715(12) 0.0360(7) Uani 1 1 d . . . . .
H137 H -0.356362 0.568965 0.214595 0.043 Uiso 1 1 calc R . . . .
C138 C -0.3785(2) 1.48112(17) 0.03218(10) 0.0361(7) Uani 1 1 d . . . . .
H138 H -0.373307 1.507433 0.004127 0.043 Uiso 1 1 calc R . . . .
C139 C -0.4853(2) 0.7588(2) 0.51316(11) 0.0391(7) Uani 1 1 d . . . . .
H139 H -0.483645 0.760356 0.545644 0.047 Uiso 1 1 calc R . . . .
C140 C -0.40317(19) 0.82337(18) 0.32049(11) 0.0318(6) Uani 1 1 d . . . . .
H140 H -0.358890 0.786224 0.332602 0.038 Uiso 1 1 calc R . . . .
C141 C -0.5264(2) 0.93048(18) 0.28287(11) 0.0396(7) Uani 1 1 d . . . . .
H141 H -0.569277 0.966817 0.269630 0.048 Uiso 1 1 calc R . . . .
C142 C -0.3939(2) 1.12271(18) 0.14432(12) 0.0379(7) Uani 1 1 d . . . . .
H142 H -0.388755 1.071041 0.139810 0.045 Uiso 1 1 calc R . . . .
C143 C -0.4494(2) 0.93453(19) 0.27644(11) 0.0417(8) Uani 1 1 d . . . . .
H143 H -0.439467 0.974224 0.259462 0.050 Uiso 1 1 calc R . . . .
C144 C 0.5700(2) 0.72309(19) -0.03057(12) 0.0382(7) Uani 1 1 d . . . . .
H144 H 0.605637 0.751974 -0.034947 0.046 Uiso 1 1 calc R . . . .
C145 C -0.3551(2) 0.7962(2) 0.16076(12) 0.0450(8) Uani 1 1 d . . . . .
H145 H -0.385110 0.790102 0.192502 0.054 Uiso 1 1 calc R . . . .
C146 C -0.3872(2) 0.8801(2) 0.29501(12) 0.0412(8) Uani 1 1 d . . . . .
H146 H -0.333305 0.881544 0.290366 0.049 Uiso 1 1 calc R . . . .
C147 C -0.2712(2) 0.7989(2) -0.10846(12) 0.0404(7) Uani 1 1 d . . . . .
H147 H -0.241910 0.771093 -0.140993 0.048 Uiso 1 1 calc R . . . .
C148 C -0.3548(2) 0.6306(2) 0.59521(12) 0.0408(8) Uani 1 1 d . . . . .
H148 H -0.376709 0.620589 0.571423 0.049 Uiso 1 1 calc R . . . .
C149 C -0.3129(2) 0.8425(2) 0.15520(12) 0.0430(8) Uani 1 1 d . . . . .
H149 H -0.313762 0.868415 0.183359 0.052 Uiso 1 1 calc R . . . .
B1 B -0.41222(18) 1.36373(16) 0.16723(10) 0.0190(5) Uani 1 1 d . . . . .
N40 N -0.4178(3) 1.3649(2) 0.39666(13) 0.0714(11) Uani 1 1 d . . . . .
C150 C 0.0481(2) 0.6279(2) 0.52390(13) 0.0451(8) Uani 1 1 d . . . . .
H150 H 0.109690 0.600312 0.505761 0.054 Uiso 1 1 calc R . . . .
C151 C 0.2845(2) 0.3270(2) 0.20337(13) 0.0416(7) Uani 1 1 d . . . . .
H15D H 0.277867 0.364538 0.179435 0.062 Uiso 1 1 calc GR . . . .
H15E H 0.322322 0.272109 0.186135 0.062 Uiso 1 1 calc GR . . . .
H15F H 0.311648 0.337798 0.225176 0.062 Uiso 1 1 calc GR . . . .
B2 B -0.49582(19) 0.74916(17) 0.35984(11) 0.0211(5) Uani 1 1 d . . . . .
C152 C -0.09131(19) 1.17862(17) 0.32619(12) 0.0347(7) Uani 1 1 d . . . . .
H15A H -0.108772 1.161165 0.301417 0.052 Uiso 1 1 calc GR . . . .
H15B H -0.092786 1.230103 0.320385 0.052 Uiso 1 1 calc GR . . . .
H15C H -0.132533 1.184496 0.358884 0.052 Uiso 1 1 calc GR . . . .
C153 C -0.3528(2) 0.7588(2) 0.11920(12) 0.0398(7) Uani 1 1 d . . . . .
H153 H -0.381424 0.726707 0.122338 0.048 Uiso 1 1 calc R . . . .
C154 C -0.0882(2) 0.62730(19) 0.56849(14) 0.0464(8) Uani 1 1 d . . . . .
H154 H -0.118415 0.597168 0.579808 0.056 Uiso 1 1 calc R . . . .
C155 C -0.4513(2) 1.4236(2) 0.38341(12) 0.0454(8) Uani 1 1 d . . . . .
B3 B -0.24038(19) 0.76002(17) 0.61444(10) 0.0207(5) Uani 1 1 d . . . . .
C156 C -0.4928(3) 1.4987(2) 0.36651(15) 0.0519(9) Uani 1 1 d . . . . .
H15J H -0.490792 1.489079 0.332850 0.078 Uiso 1 1 calc GR . . . .
H15K H -0.461270 1.528998 0.367309 0.078 Uiso 1 1 calc GR . . . .
H15L H -0.554632 1.529361 0.387814 0.078 Uiso 1 1 calc GR . . . .
B4 B -0.2062(2) 0.81686(18) 0.00982(11) 0.0253(6) Uani 1 1 d . . . . .
C157 C 0.4147(3) 0.9081(2) 0.15079(16) 0.0552(10) Uani 1 1 d . . . . .
C158 C 0.0022(2) 0.5864(2) 0.54030(17) 0.0600(11) Uani 1 1 d . . . . .
H158 H 0.031548 0.529802 0.532570 0.072 Uiso 1 1 calc R . . . .
C159 C -0.2499(3) 0.5943(3) 0.45525(17) 0.0725(13) Uani 1 1 d . . . . .
H15G H -0.232813 0.550257 0.430407 0.109 Uiso 1 1 calc GR . . . .
H15H H -0.305867 0.639748 0.455488 0.109 Uiso 1 1 calc GR . . . .
H15I H -0.257284 0.576643 0.487565 0.109 Uiso 1 1 calc GR . . . .
C160 C 0.1491(12) 0.4919(9) 0.0734(5) 0.056(3) Uani 0.510(12) 1 d D U P A 2
C161 C 0.4706(3) 0.9470(3) 0.1307(3) 0.106(2) Uani 1 1 d . U . . .
H16D H 0.460539 0.967596 0.100668 0.158 Uiso 1 1 calc GR . . . .
H16E H 0.533197 0.907815 0.123253 0.158 Uiso 1 1 calc GR . . . .
H16F H 0.454885 0.991331 0.154952 0.158 Uiso 1 1 calc GR . . . .
C162 C -0.3124(3) 1.3831(3) 0.46661(18) 0.0723(12) Uani 1 1 d . . . . .
H162 H -0.344461 1.361812 0.453143 0.087 Uiso 1 1 calc R . . . .
C163 C 0.1803(10) 0.4199(6) 0.0386(6) 0.092(3) Uani 0.510(12) 1 d D U P A 2
H16A H 0.229039 0.415459 0.009862 0.137 Uiso 0.510(12) 1 calc GR . P A 2
H16B H 0.131411 0.424446 0.028226 0.137 Uiso 0.510(12) 1 calc GR . P A 2
H16C H 0.201154 0.372153 0.054639 0.137 Uiso 0.510(12) 1 calc GR . P A 2
O2 O 0.0204(5) 1.0156(5) 0.4606(3) 0.091(2) Uani 0.5 1 d . U P B 1
H2 H 0.012117 1.002106 0.435860 0.137 Uiso 0.5 1 calc GR . P B 1
C0AA C -0.0401(9) 1.0910(8) 0.4795(5) 0.083(4) Uani 0.5 1 d . U P B 1
H0AA H -0.033641 1.126331 0.455409 0.124 Uiso 0.5 1 calc GR . P B 1
H0AB H -0.031658 1.106128 0.509069 0.124 Uiso 0.5 1 calc GR . P B 1
H0AC H -0.099497 1.096016 0.488063 0.124 Uiso 0.5 1 calc GR . P B 1
O3 O 0.0857(9) 0.8684(11) 0.5356(4) 0.156(5) Uani 0.5 1 d D U P C 2
H3 H 0.137560 0.840800 0.516115 0.234 Uiso 0.5 1 calc GR . P C 2
C1AA C 0.0232(7) 0.8826(7) 0.5102(5) 0.079(4) Uani 0.5 1 d D U P C 2
H1AA H 0.034612 0.910732 0.482456 0.118 Uiso 0.5 1 calc GR . P C 2
H1AB H -0.037198 0.915419 0.532815 0.118 Uiso 0.5 1 calc GR . P C 2
H1AC H 0.029934 0.831406 0.498232 0.118 Uiso 0.5 1 calc GR . P C 2
Cl0A Cl 0.0352(6) 1.2590(5) 0.1972(2) 0.0632(10) Uani 0.555(4) 1 d D U P D 1
Cl2A Cl -0.0218(3) 1.42106(17) 0.18174(16) 0.1040(11) Uani 0.555(4) 1 d D U P D
1
Cl1A Cl -0.0406(3) 1.3824(3) 0.28080(13) 0.1271(18) Uani 0.555(4) 1 d D U P D 1
C2AA C 0.0223(5) 1.3510(4) 0.2191(3) 0.0508(18) Uani 0.555(4) 1 d D U P D 1
H2AA H 0.082608 1.343955 0.215137 0.061 Uiso 0.555(4) 1 calc R . P D 1
Cl5A Cl -0.0819(6) 1.4350(8) 0.2343(6) 0.103(2) Uani 0.2225(18) 1 d D . P D 2
Cl4A Cl 0.0623(6) 1.4050(4) 0.1471(3) 0.1040(11) Uani 0.2225(18) 1 d D . P D 2
Cl6A Cl 0.0216(7) 1.2755(7) 0.2100(4) 0.0632(10) Uani 0.2225(18) 1 d D . P D 3
Cl7A Cl -0.0417(7) 1.3559(8) 0.3060(3) 0.1271(18) Uani 0.2225(18) 1 d D . P D 3
Cl3A Cl 0.0357(16) 1.2702(10) 0.1897(8) 0.0632(10) Uani 0.2225(18) 1 d D . P D
2
Cl8A Cl -0.0557(6) 1.4431(8) 0.2207(6) 0.103(2) Uani 0.2225(18) 1 d D . P D 3
C4AA C 0.0127(12) 1.3569(9) 0.2418(5) 0.0508(18) Uani 0.2225(18) 1 d D . P D 3
H4AA H 0.072207 1.352779 0.236475 0.061 Uiso 0.2225(18) 1 calc R . P D 3
C3AA C 0.0290(11) 1.3655(10) 0.2003(6) 0.0508(18) Uani 0.2225(18) 1 d D . P D 2
H3AA H 0.067024 1.360680 0.220496 0.061 Uiso 0.2225(18) 1 calc R . P D 2
C1A C 0.1267(12) 0.4922(9) 0.0903(6) 0.056(3) Uani 0.490(12) 1 d D . P A 1
C1B C 0.1358(11) 0.4163(7) 0.0713(7) 0.092(3) Uani 0.490(12) 1 d D . P A 1
H1BA H 0.175530 0.399459 0.037208 0.137 Uiso 0.490(12) 1 calc GR . P A 1
H1BB H 0.077489 0.423551 0.072870 0.137 Uiso 0.490(12) 1 calc GR . P A 1
H1BC H 0.160464 0.375197 0.091181 0.137 Uiso 0.490(12) 1 calc GR . P A 1
N38A N 0.120(4) 0.549(2) 0.1042(19) 0.059(4) Uani 0.490(12) 1 d D . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Co1 N22 2.1750(19) . ?
Co1 N25 2.0756(19) . ?
Co1 N3 2.1568(19) . ?
Co1 N24 2.119(2) . ?
Co1 N34 2.078(2) . ?
Co1 N1 2.122(2) . ?
Co2 N28 2.071(2) . ?
Co2 N4 2.1714(19) . ?
Co2 N7 2.112(2) . ?
Co2 N25 2.092(2) . ?
Co2 N9 2.167(2) . ?
Co2 N6 2.120(2) . ?
Co3 N15 2.1714(19) . ?
Co3 N28 2.064(2) . ?
Co3 N13 2.146(2) . ?
Co3 N10 2.1615(19) . ?
Co3 N31 2.095(2) . ?
Co3 N12 2.112(2) . ?
Co4 N16 2.140(2) . ?
Co4 N34 2.0876(19) . ?
Co4 N18 2.134(2) . ?
Co4 N31 2.094(2) . ?
Co4 N21 2.1371(19) . ?
Co4 N19 2.126(2) . ?
Cl1 C144 1.762(3) . ?
Cl2 C144 1.760(3) . ?
Cl3 C144 1.758(3) . ?
Cl4 C162 1.744(5) . ?
Cl5 C162 1.760(5) . ?
Cl6 C162 1.742(5) . ?
N15 N16 1.344(3) . ?
N15 C6 1.329(3) . ?
N28 N29 1.220(3) . ?
N16 C1 1.329(3) . ?
N17 N18 1.386(3) . ?
N17 C1 1.393(3) . ?
N17 C35 1.381(3) . ?
N22 N21 1.346(3) . ?
N22 C10 1.323(3) . ?
N4 N3 1.346(3) . ?
N4 C13 1.329(3) . ?
N7 N8 1.385(3) . ?
N7 C11 1.323(3) . ?
N25 N26 1.218(3) . ?
N3 C9 1.333(3) . ?
N24 N23 1.382(3) . ?
N24 C8 1.328(3) . ?
N13 N14 1.384(3) . ?
N13 C37 1.327(3) . ?
N14 C6 1.398(3) . ?
N14 C61 1.382(3) . ?
N34 N35 1.218(3) . ?
N23 C10 1.393(3) . ?
N23 C16 1.382(3) . ?
N32 N31 1.220(3) . ?
N32 N33 1.151(3) . ?
N18 C18 1.331(3) . ?
N9 N10 1.347(3) . ?
N9 C3 1.327(3) . ?
N10 C43 1.331(3) . ?
N26 N27 1.149(3) . ?
N8 C3 1.395(3) . ?
N8 C30 1.383(3) . ?
N21 C15 1.331(3) . ?
N12 N11 1.387(3) . ?
N12 C14 1.326(3) . ?
N11 C43 1.397(3) . ?
N11 C83 1.382(3) . ?
N1 N2 1.379(3) . ?
N1 C32 1.324(3) . ?
N5 N6 1.384(3) . ?
N5 C13 1.397(3) . ?
N5 C72 1.389(3) . ?
N20 N19 1.386(3) . ?
N20 C15 1.396(3) . ?
N20 C42 1.387(3) . ?
N19 C22 1.322(3) . ?
N6 C19 1.322(3) . ?
N2 C9 1.400(3) . ?
N2 C29 1.382(3) . ?
O1 H1 0.8400 . ?
O1 C151 1.423(4) . ?
N29 N30 1.143(3) . ?
N35 N36 1.147(3) . ?
C1 C45 1.409(3) . ?
C2 C7 1.403(4) . ?
C2 C90 1.404(4) . ?
C2 B1 1.642(4) . ?
C3 C44 1.410(3) . ?
C4 C17 1.404(4) . ?
C4 C25 1.404(4) . ?
C4 B1 1.645(4) . ?
C5 C28 1.401(4) . ?
C5 C78 1.400(4) . ?
C5 B3 1.655(4) . ?
C6 C51 1.408(3) . ?
C7 H7 0.9500 . ?
C7 C63 1.393(4) . ?
C8 C20 1.409(3) . ?
C8 C50 1.490(3) . ?
C9 C27 1.407(3) . ?
C10 C24 1.410(3) . ?
C11 C82 1.409(4) . ?
C11 C103 1.496(4) . ?
C12 C38 1.403(4) . ?
C12 C59 1.403(4) . ?
C12 B1 1.640(4) . ?
C13 C21 1.406(3) . ?
C14 C26 1.412(3) . ?
C14 C84 1.497(3) . ?
C15 C23 1.410(3) . ?
C16 C20 1.361(4) . ?
C16 C93 1.497(3) . ?
C17 H17 0.9500 . ?
C17 C67 1.390(4) . ?
C18 C57 1.408(4) . ?
C18 C128 1.499(4) . ?
C19 C68 1.400(4) . ?
C19 C129 1.498(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C27 1.359(4) . ?
C22 C55 1.413(4) . ?
C22 C152 1.487(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.357(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C94 1.389(4) . ?
C26 H26 0.9500 . ?
C26 C83 1.363(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C87 1.397(4) . ?
C29 C46 1.495(3) . ?
C29 C79 1.371(4) . ?
C30 C82 1.360(4) . ?
C30 C110 1.502(4) . ?
C31 C56 1.401(4) . ?
C31 C75 1.406(4) . ?
C31 B2 1.647(4) . ?
C32 C79 1.408(3) . ?
C32 C109 1.503(4) . ?
C33 H33 0.9500 . ?
C33 C41 1.401(4) . ?
C33 C114 1.400(4) . ?
C34 C52 1.405(4) . ?
C34 C58 1.411(4) . ?
C34 B3 1.646(4) . ?
C35 C57 1.368(4) . ?
C35 C121 1.491(4) . ?
C36 C122 1.397(4) . ?
C36 C140 1.404(4) . ?
C36 B2 1.641(4) . ?
C37 C89 1.409(4) . ?
C37 C104 1.488(3) . ?
C38 H38 0.9500 . ?
C38 C112 1.390(4) . ?
C39 C53 1.399(3) . ?
C39 C54 1.411(3) . ?
C39 B3 1.655(4) . ?
C40 C70 1.398(4) . ?
C40 C125 1.402(4) . ?
C40 B2 1.650(4) . ?
C41 C81 1.407(4) . ?
C41 B2 1.650(4) . ?
C42 C55 1.361(4) . ?
C42 C73 1.490(4) . ?
C43 C71 1.407(3) . ?
C44 H44 0.9500 . ?
C44 C71 1.357(4) . ?
C45 H45 0.9500 . ?
C45 C51 1.360(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C119 1.401(4) . ?
C47 C134 1.405(4) . ?
C47 B4 1.650(4) . ?
C48 C86 1.406(4) . ?
C48 C100 1.405(4) . ?
C48 B1 1.652(4) . ?
C49 H49 0.9500 . ?
C49 C74 1.397(4) . ?
C49 C77 1.388(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C64 1.402(4) . ?
C53 H53 0.9500 . ?
C53 C115 1.397(4) . ?
C54 H54 0.9500 . ?
C54 C97 1.395(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C123 1.400(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C102 1.392(4) . ?
C59 H59 0.9500 . ?
C59 C135 1.393(4) . ?
C60 C65 1.400(4) . ?
C60 C96 1.404(4) . ?
C60 B4 1.653(4) . ?
C61 C89 1.363(4) . ?
C61 C118 1.490(4) . ?
C62 C88 1.401(4) . ?
C62 C154 1.396(4) . ?
C62 B3 1.643(4) . ?
C63 H63 0.9500 . ?
C63 C138 1.391(5) . ?
C64 H64 0.9500 . ?
C64 C124 1.382(5) . ?
C65 H65 0.9500 . ?
C65 C147 1.399(4) . ?
C66 C69 1.403(4) . ?
C66 C107 1.407(4) . ?
C66 B4 1.650(4) . ?
C67 H67 0.9500 . ?
C67 C99 1.384(4) . ?
C68 H68 0.9500 . ?
C68 C72 1.360(4) . ?
C69 H69 0.9500 . ?
C69 C85 1.390(4) . ?
C70 H70 0.9500 . ?
C70 C101 1.401(4) . ?
C71 H71 0.9500 . ?
C72 C113 1.496(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C116 1.415(4) . ?
C74 B4 1.650(4) . ?
C75 H75 0.9500 . ?
C75 C137 1.393(4) . ?
C76 H76 0.9500 . ?
C76 C86 1.402(4) . ?
C76 C133 1.380(5) . ?
C77 H77 0.9500 . ?
C77 C98 1.382(5) . ?
C78 H78 0.9500 . ?
C78 C148 1.392(4) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C80 C107 1.388(4) . ?
C80 C111 1.378(4) . ?
C81 H81 0.9500 . ?
C81 C95 1.392(4) . ?
C82 H82 0.9500 . ?
C83 C105 1.492(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C111 1.384(4) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C127 1.379(4) . ?
C88 H88 0.9500 . ?
C88 C132 1.388(4) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C90 C131 1.400(4) . ?
C91 H91 0.9500 . ?
C91 C100 1.399(4) . ?
C91 C133 1.383(4) . ?
C92 H92 0.9500 . ?
C92 C97 1.385(4) . ?
C92 C115 1.389(4) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 0.9500 . ?
C94 C99 1.384(4) . ?
C95 H95 0.9500 . ?
C95 C108 1.384(4) . ?
C96 H96 0.9500 . ?
C96 C117 1.394(4) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C98 C136 1.385(4) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C101 C139 1.379(5) . ?
C102 H102 0.9500 . ?
C102 C124 1.390(4) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 N37 1.131(5) . ?
C106 C159 1.451(5) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C108 C114 1.377(4) . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C112 C142 1.380(5) . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C116 C136 1.384(4) . ?
C117 H117 0.9500 . ?
C117 C120 1.382(5) . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C119 H119 0.9500 . ?
C119 C149 1.395(4) . ?
C120 H120 0.9500 . ?
C120 C147 1.385(5) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H122 0.9500 . ?
C122 C141 1.396(4) . ?
C123 H123 0.9500 . ?
C123 C130 1.378(5) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C125 C126 1.396(4) . ?
N38 C160 1.117(15) . ?
C126 H126 0.9500 . ?
C126 C139 1.376(5) . ?
C127 H127 0.9500 . ?
C127 C148 1.386(4) . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 H130 0.9500 . ?
C130 C137 1.376(5) . ?
C131 H131 0.9500 . ?
C131 C138 1.383(5) . ?
C132 H132 0.9500 . ?
C132 C150 1.377(5) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C134 C153 1.399(4) . ?
C135 H135 0.9500 . ?
C135 C142 1.381(5) . ?
N39 C157 1.087(5) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C138 H138 0.9500 . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C140 C146 1.387(4) . ?
C141 H141 0.9500 . ?
C141 C143 1.377(5) . ?
C142 H142 0.9500 . ?
C143 H143 0.9500 . ?
C143 C146 1.378(5) . ?
C144 H144 1.0000 . ?
C145 H145 0.9500 . ?
C145 C149 1.383(5) . ?
C145 C153 1.386(5) . ?
C146 H146 0.9500 . ?
C147 H147 0.9500 . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
N40 C155 1.126(5) . ?
C150 H150 0.9500 . ?
C150 C158 1.371(5) . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H153 0.9500 . ?
C154 H154 0.9500 . ?
C154 C158 1.405(5) . ?
C155 C156 1.435(5) . ?
C156 H15J 0.9800 . ?
C156 H15K 0.9800 . ?
C156 H15L 0.9800 . ?
C157 C161 1.488(6) . ?
C158 H158 0.9500 . ?
C159 H15G 0.9800 . ?
C159 H15H 0.9800 . ?
C159 H15I 0.9800 . ?
C160 C163 1.483(12) . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C162 H162 1.0000 . ?
C163 H16A 0.9800 . ?
C163 H16B 0.9800 . ?
C163 H16C 0.9800 . ?
O2 H2 0.8400 . ?
O2 C0AA 1.332(13) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
O3 H3 0.8400 . ?
O3 C1AA 1.445(9) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
Cl0A C2AA 1.757(9) . ?
Cl2A C2AA 1.754(7) . ?
Cl1A C2AA 1.736(8) . ?
C2AA H2AA 1.0000 . ?
Cl5A C3AA 1.770(15) . ?
Cl4A C3AA 1.763(15) . ?
Cl6A C4AA 1.729(15) . ?
Cl7A C4AA 1.822(15) . ?
Cl3A C3AA 1.785(17) . ?
Cl8A C4AA 1.775(16) . ?
C4AA H4AA 1.0000 . ?
C3AA H3AA 1.0000 . ?
C1A C1B 1.471(13) . ?
C1A N38A 1.101(16) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?

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
N25 Co1 N22 89.33(7) . . ?
N25 Co1 N3 86.62(7) . . ?
N25 Co1 N24 96.61(8) . . ?
N25 Co1 N34 97.40(8) . . ?
N25 Co1 N1 159.42(8) . . ?
N3 Co1 N22 174.20(7) . . ?
N24 Co1 N22 74.23(7) . . ?
N24 Co1 N3 110.36(7) . . ?
N24 Co1 N1 84.64(8) . . ?
N34 Co1 N22 85.30(7) . . ?
N34 Co1 N3 91.09(7) . . ?
N34 Co1 N24 154.98(8) . . ?
N34 Co1 N1 89.40(8) . . ?
N1 Co1 N22 110.64(7) . . ?
N1 Co1 N3 73.80(7) . . ?
N28 Co2 N4 91.74(7) . . ?
N28 Co2 N7 157.63(8) . . ?
N28 Co2 N25 101.16(8) . . ?
N28 Co2 N9 86.81(7) . . ?
N28 Co2 N6 91.88(8) . . ?
N7 Co2 N4 108.92(8) . . ?
N7 Co2 N9 73.26(7) . . ?
N7 Co2 N6 85.87(8) . . ?
N25 Co2 N4 85.49(7) . . ?
N25 Co2 N7 89.26(8) . . ?
N25 Co2 N9 90.36(7) . . ?
N25 Co2 N6 156.11(8) . . ?
N9 Co2 N4 175.27(7) . . ?
N6 Co2 N4 74.08(8) . . ?
N6 Co2 N9 110.45(8) . . ?
N28 Co3 N15 91.20(7) . . ?
N28 Co3 N13 93.49(8) . . ?
N28 Co3 N10 87.17(7) . . ?
N28 Co3 N31 97.59(8) . . ?
N28 Co3 N12 158.46(8) . . ?
N13 Co3 N15 73.72(7) . . ?
N13 Co3 N10 114.35(7) . . ?
N10 Co3 N15 171.84(7) . . ?
N31 Co3 N15 86.14(7) . . ?
N31 Co3 N13 157.21(8) . . ?
N31 Co3 N10 86.15(7) . . ?
N31 Co3 N12 91.30(8) . . ?
N12 Co3 N15 109.01(7) . . ?
N12 Co3 N13 85.43(8) . . ?
N12 Co3 N10 73.84(7) . . ?
N34 Co4 N16 86.48(7) . . ?
N34 Co4 N18 89.80(8) . . ?
N34 Co4 N31 102.53(8) . . ?
N34 Co4 N21 87.18(7) . . ?
N34 Co4 N19 159.69(8) . . ?
N18 Co4 N16 73.97(7) . . ?
N18 Co4 N21 108.37(8) . . ?
N31 Co4 N16 86.92(7) . . ?
N31 Co4 N18 156.64(8) . . ?
N31 Co4 N21 92.17(8) . . ?
N31 Co4 N19 85.61(8) . . ?
N21 Co4 N16 173.24(7) . . ?
N19 Co4 N16 112.77(8) . . ?
N19 Co4 N18 89.49(8) . . ?
N19 Co4 N21 73.81(8) . . ?
N16 N15 Co3 120.02(14) . . ?
C6 N15 Co3 117.74(15) . . ?
C6 N15 N16 119.80(19) . . ?
Co3 N28 Co2 119.42(9) . . ?
N29 N28 Co2 122.02(16) . . ?
N29 N28 Co3 118.43(16) . . ?
N15 N16 Co4 122.59(14) . . ?
C1 N16 Co4 117.41(15) . . ?
C1 N16 N15 119.83(19) . . ?
N18 N17 C1 116.78(18) . . ?
C35 N17 N18 111.36(19) . . ?
C35 N17 C1 131.8(2) . . ?
N21 N22 Co1 121.25(14) . . ?
C10 N22 Co1 116.31(15) . . ?
C10 N22 N21 119.61(19) . . ?
N3 N4 Co2 121.90(14) . . ?
C13 N4 Co2 117.07(15) . . ?
C13 N4 N3 119.68(19) . . ?
N8 N7 Co2 115.92(14) . . ?
C11 N7 Co2 136.77(17) . . ?
C11 N7 N8 105.67(19) . . ?
Co1 N25 Co2 119.88(9) . . ?
N26 N25 Co1 121.24(16) . . ?
N26 N25 Co2 118.76(16) . . ?
N4 N3 Co1 121.07(14) . . ?
C9 N3 Co1 118.33(15) . . ?
C9 N3 N4 119.78(19) . . ?
N23 N24 Co1 115.11(14) . . ?
C8 N24 Co1 136.92(17) . . ?
C8 N24 N23 105.24(19) . . ?
N14 N13 Co3 115.14(14) . . ?
C37 N13 Co3 135.46(17) . . ?
C37 N13 N14 105.08(19) . . ?
N13 N14 C6 116.78(19) . . ?
C61 N14 N13 111.16(19) . . ?
C61 N14 C6 131.3(2) . . ?
Co1 N34 Co4 118.50(9) . . ?
N35 N34 Co1 116.52(15) . . ?
N35 N34 Co4 124.77(16) . . ?
N24 N23 C10 117.23(19) . . ?
C16 N23 N24 111.16(19) . . ?
C16 N23 C10 130.9(2) . . ?
N33 N32 N31 179.6(3) . . ?
N17 N18 Co4 111.78(14) . . ?
C18 N18 Co4 133.74(17) . . ?
C18 N18 N17 105.27(19) . . ?
N10 N9 Co2 121.56(14) . . ?
C3 N9 Co2 118.05(15) . . ?
C3 N9 N10 119.76(19) . . ?
N9 N10 Co3 120.08(14) . . ?
C43 N10 Co3 117.95(15) . . ?
C43 N10 N9 119.88(19) . . ?
Co4 N31 Co3 118.88(9) . . ?
N32 N31 Co3 118.46(16) . . ?
N32 N31 Co4 119.62(16) . . ?
N27 N26 N25 179.3(3) . . ?
N7 N8 C3 116.40(19) . . ?
C30 N8 N7 110.7(2) . . ?
C30 N8 C3 132.8(2) . . ?
N22 N21 Co4 120.69(14) . . ?
C15 N21 Co4 118.85(15) . . ?
C15 N21 N22 119.84(19) . . ?
N11 N12 Co3 116.26(14) . . ?
C14 N12 Co3 138.42(17) . . ?
C14 N12 N11 105.30(19) . . ?
N12 N11 C43 116.85(18) . . ?
C83 N11 N12 111.05(19) . . ?
C83 N11 C43 132.1(2) . . ?
N2 N1 Co1 116.25(14) . . ?
C32 N1 Co1 136.79(17) . . ?
C32 N1 N2 105.84(19) . . ?
N6 N5 C13 117.28(19) . . ?
N6 N5 C72 110.4(2) . . ?
C72 N5 C13 131.3(2) . . ?
N19 N20 C15 116.66(19) . . ?
N19 N20 C42 111.12(19) . . ?
C42 N20 C15 131.9(2) . . ?
N20 N19 Co4 115.86(14) . . ?
C22 N19 Co4 138.06(18) . . ?
C22 N19 N20 105.6(2) . . ?
N5 N6 Co2 115.66(14) . . ?
C19 N6 Co2 137.09(17) . . ?
C19 N6 N5 105.6(2) . . ?
N1 N2 C9 116.78(18) . . ?
N1 N2 C29 110.88(19) . . ?
C29 N2 C9 132.2(2) . . ?
C151 O1 H1 109.5 . . ?
N30 N29 N28 179.1(3) . . ?
N36 N35 N34 178.8(3) . . ?
N16 C1 N17 113.7(2) . . ?
N16 C1 C45 122.5(2) . . ?
N17 C1 C45 123.9(2) . . ?
C7 C2 C90 115.4(2) . . ?
C7 C2 B1 122.4(2) . . ?
C90 C2 B1 121.7(2) . . ?
N9 C3 N8 114.0(2) . . ?
N9 C3 C44 122.5(2) . . ?
N8 C3 C44 123.4(2) . . ?
C17 C4 C25 115.4(2) . . ?
C17 C4 B1 121.4(2) . . ?
C25 C4 B1 122.9(2) . . ?
C28 C5 B3 120.7(2) . . ?
C78 C5 C28 115.1(2) . . ?
C78 C5 B3 124.2(2) . . ?
N15 C6 N14 113.7(2) . . ?
N15 C6 C51 122.7(2) . . ?
N14 C6 C51 123.6(2) . . ?
C2 C7 H7 118.7 . . ?
C63 C7 C2 122.5(3) . . ?
C63 C7 H7 118.7 . . ?
N24 C8 C20 110.6(2) . . ?
N24 C8 C50 121.5(2) . . ?
C20 C8 C50 127.9(2) . . ?
N3 C9 N2 113.6(2) . . ?
N3 C9 C27 122.3(2) . . ?
N2 C9 C27 124.0(2) . . ?
N22 C10 N23 113.8(2) . . ?
N22 C10 C24 122.7(2) . . ?
N23 C10 C24 123.4(2) . . ?
N7 C11 C82 110.3(2) . . ?
N7 C11 C103 120.6(2) . . ?
C82 C11 C103 129.1(2) . . ?
C38 C12 B1 121.1(2) . . ?
C59 C12 C38 114.8(2) . . ?
C59 C12 B1 123.8(2) . . ?
N4 C13 N5 114.0(2) . . ?
N4 C13 C21 122.5(2) . . ?
N5 C13 C21 123.5(2) . . ?
N12 C14 C26 110.6(2) . . ?
N12 C14 C84 120.9(2) . . ?
C26 C14 C84 128.5(2) . . ?
N21 C15 N20 113.8(2) . . ?
N21 C15 C23 122.3(2) . . ?
N20 C15 C23 123.8(2) . . ?
N23 C16 C93 124.4(2) . . ?
C20 C16 N23 105.7(2) . . ?
C20 C16 C93 129.9(2) . . ?
C4 C17 H17 118.6 . . ?
C67 C17 C4 122.8(3) . . ?
C67 C17 H17 118.6 . . ?
N18 C18 C57 110.4(2) . . ?
N18 C18 C128 121.3(2) . . ?
C57 C18 C128 128.3(2) . . ?
N6 C19 C68 110.8(2) . . ?
N6 C19 C129 120.2(2) . . ?
C68 C19 C129 128.9(2) . . ?
C8 C20 H20 126.4 . . ?
C16 C20 C8 107.3(2) . . ?
C16 C20 H20 126.4 . . ?
C13 C21 H21 121.2 . . ?
C27 C21 C13 117.7(2) . . ?
C27 C21 H21 121.2 . . ?
N19 C22 C55 110.3(2) . . ?
N19 C22 C152 121.0(2) . . ?
C55 C22 C152 128.7(2) . . ?
C15 C23 H23 121.2 . . ?
C24 C23 C15 117.5(2) . . ?
C24 C23 H23 121.2 . . ?
C10 C24 H24 121.2 . . ?
C23 C24 C10 117.6(2) . . ?
C23 C24 H24 121.2 . . ?
C4 C25 H25 118.9 . . ?
C94 C25 C4 122.2(3) . . ?
C94 C25 H25 118.9 . . ?
C14 C26 H26 126.4 . . ?
C83 C26 C14 107.2(2) . . ?
C83 C26 H26 126.4 . . ?
C9 C27 H27 121.2 . . ?
C21 C27 C9 117.7(2) . . ?
C21 C27 H27 121.2 . . ?
C5 C28 H28 118.4 . . ?
C87 C28 C5 123.2(3) . . ?
C87 C28 H28 118.4 . . ?
N2 C29 C46 125.2(2) . . ?
C79 C29 N2 105.7(2) . . ?
C79 C29 C46 129.0(2) . . ?
N8 C30 C110 125.2(2) . . ?
C82 C30 N8 105.7(2) . . ?
C82 C30 C110 129.0(2) . . ?
C56 C31 C75 115.5(2) . . ?
C56 C31 B2 125.3(2) . . ?
C75 C31 B2 119.2(2) . . ?
N1 C32 C79 110.6(2) . . ?
N1 C32 C109 119.8(2) . . ?
C79 C32 C109 129.6(2) . . ?
C41 C33 H33 118.6 . . ?
C114 C33 H33 118.6 . . ?
C114 C33 C41 122.8(2) . . ?
C52 C34 C58 114.9(2) . . ?
C52 C34 B3 124.2(2) . . ?
C58 C34 B3 120.9(2) . . ?
N17 C35 C121 125.3(2) . . ?
C57 C35 N17 105.4(2) . . ?
C57 C35 C121 129.1(2) . . ?
C122 C36 C140 114.3(3) . . ?
C122 C36 B2 124.9(2) . . ?
C140 C36 B2 120.8(2) . . ?
N13 C37 C89 110.9(2) . . ?
N13 C37 C104 120.1(2) . . ?
C89 C37 C104 129.0(2) . . ?
C12 C38 H38 118.4 . . ?
C112 C38 C12 123.2(3) . . ?
C112 C38 H38 118.4 . . ?
C53 C39 C54 114.9(2) . . ?
C53 C39 B3 124.9(2) . . ?
C54 C39 B3 120.2(2) . . ?
C70 C40 C125 114.8(2) . . ?
C70 C40 B2 125.3(2) . . ?
C125 C40 B2 119.8(2) . . ?
C33 C41 C81 114.7(2) . . ?
C33 C41 B2 126.1(2) . . ?
C81 C41 B2 119.1(2) . . ?
N20 C42 C73 125.6(2) . . ?
C55 C42 N20 105.3(2) . . ?
C55 C42 C73 128.9(2) . . ?
N10 C43 N11 113.9(2) . . ?
N10 C43 C71 122.2(2) . . ?
N11 C43 C71 124.0(2) . . ?
C3 C44 H44 121.3 . . ?
C71 C44 C3 117.5(2) . . ?
C71 C44 H44 121.3 . . ?
C1 C45 H45 121.2 . . ?
C51 C45 C1 117.7(2) . . ?
C51 C45 H45 121.2 . . ?
C29 C46 H46A 109.5 . . ?
C29 C46 H46B 109.5 . . ?
C29 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C119 C47 C134 115.2(3) . . ?
C119 C47 B4 124.3(2) . . ?
C134 C47 B4 120.3(2) . . ?
C86 C48 B1 121.9(2) . . ?
C100 C48 C86 115.0(2) . . ?
C100 C48 B1 122.8(2) . . ?
C74 C49 H49 118.2 . . ?
C77 C49 H49 118.2 . . ?
C77 C49 C74 123.7(3) . . ?
C8 C50 H50A 109.5 . . ?
C8 C50 H50B 109.5 . . ?
C8 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C6 C51 H51 121.2 . . ?
C45 C51 C6 117.5(2) . . ?
C45 C51 H51 121.2 . . ?
C34 C52 H52 118.7 . . ?
C64 C52 C34 122.7(3) . . ?
C64 C52 H52 118.7 . . ?
C39 C53 H53 118.5 . . ?
C115 C53 C39 123.1(2) . . ?
C115 C53 H53 118.5 . . ?
C39 C54 H54 118.5 . . ?
C97 C54 C39 122.9(2) . . ?
C97 C54 H54 118.5 . . ?
C22 C55 H55 126.2 . . ?
C42 C55 C22 107.7(2) . . ?
C42 C55 H55 126.2 . . ?
C31 C56 H56 119.0 . . ?
C123 C56 C31 122.0(3) . . ?
C123 C56 H56 119.0 . . ?
C18 C57 H57 126.2 . . ?
C35 C57 C18 107.6(2) . . ?
C35 C57 H57 126.2 . . ?
C34 C58 H58 118.6 . . ?
C102 C58 C34 122.8(3) . . ?
C102 C58 H58 118.6 . . ?
C12 C59 H59 118.7 . . ?
C135 C59 C12 122.6(3) . . ?
C135 C59 H59 118.7 . . ?
C65 C60 C96 114.7(3) . . ?
C65 C60 B4 124.2(3) . . ?
C96 C60 B4 121.0(2) . . ?
N14 C61 C118 124.1(2) . . ?
C89 C61 N14 105.8(2) . . ?
C89 C61 C118 130.0(2) . . ?
C88 C62 B3 121.5(2) . . ?
C154 C62 C88 114.6(3) . . ?
C154 C62 B3 123.9(3) . . ?
C7 C63 H63 119.7 . . ?
C138 C63 C7 120.5(3) . . ?
C138 C63 H63 119.7 . . ?
C52 C64 H64 119.8 . . ?
C124 C64 C52 120.3(3) . . ?
C124 C64 H64 119.8 . . ?
C60 C65 H65 118.5 . . ?
C147 C65 C60 123.0(3) . . ?
C147 C65 H65 118.5 . . ?
C69 C66 C107 114.4(2) . . ?
C69 C66 B4 124.0(2) . . ?
C107 C66 B4 121.6(2) . . ?
C17 C67 H67 120.0 . . ?
C99 C67 C17 120.1(3) . . ?
C99 C67 H67 120.0 . . ?
C19 C68 H68 126.3 . . ?
C72 C68 C19 107.4(2) . . ?
C72 C68 H68 126.3 . . ?
C66 C69 H69 118.8 . . ?
C85 C69 C66 122.4(3) . . ?
C85 C69 H69 118.8 . . ?
C40 C70 H70 118.7 . . ?
C40 C70 C101 122.5(3) . . ?
C101 C70 H70 118.7 . . ?
C43 C71 H71 121.0 . . ?
C44 C71 C43 118.1(2) . . ?
C44 C71 H71 121.0 . . ?
N5 C72 C113 124.4(2) . . ?
C68 C72 N5 105.8(2) . . ?
C68 C72 C113 129.7(2) . . ?
C42 C73 H73A 109.5 . . ?
C42 C73 H73B 109.5 . . ?
C42 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C49 C74 C116 114.0(3) . . ?
C49 C74 B4 124.0(2) . . ?
C116 C74 B4 122.1(2) . . ?
C31 C75 H75 118.7 . . ?
C137 C75 C31 122.6(3) . . ?
C137 C75 H75 118.7 . . ?
C86 C76 H76 120.0 . . ?
C133 C76 H76 120.0 . . ?
C133 C76 C86 120.0(3) . . ?
C49 C77 H77 119.9 . . ?
C98 C77 C49 120.1(3) . . ?
C98 C77 H77 119.9 . . ?
C5 C78 H78 118.7 . . ?
C148 C78 C5 122.6(3) . . ?
C148 C78 H78 118.7 . . ?
C29 C79 C32 107.0(2) . . ?
C29 C79 H79 126.5 . . ?
C32 C79 H79 126.5 . . ?
C107 C80 H80 120.3 . . ?
C111 C80 H80 120.3 . . ?
C111 C80 C107 119.5(3) . . ?
C41 C81 H81 118.6 . . ?
C95 C81 C41 122.9(2) . . ?
C95 C81 H81 118.6 . . ?
C11 C82 H82 126.3 . . ?
C30 C82 C11 107.5(2) . . ?
C30 C82 H82 126.3 . . ?
N11 C83 C105 125.1(2) . . ?
C26 C83 N11 105.8(2) . . ?
C26 C83 C105 129.1(2) . . ?
C14 C84 H84A 109.5 . . ?
C14 C84 H84B 109.5 . . ?
C14 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C69 C85 H85 119.6 . . ?
C111 C85 C69 120.8(3) . . ?
C111 C85 H85 119.6 . . ?
C48 C86 H86 118.6 . . ?
C76 C86 C48 122.8(3) . . ?
C76 C86 H86 118.6 . . ?
C28 C87 H87 120.2 . . ?
C127 C87 C28 119.6(3) . . ?
C127 C87 H87 120.2 . . ?
C62 C88 H88 118.3 . . ?
C132 C88 C62 123.3(3) . . ?
C132 C88 H88 118.3 . . ?
C37 C89 H89 126.5 . . ?
C61 C89 C37 107.0(2) . . ?
C61 C89 H89 126.5 . . ?
C2 C90 H90 118.7 . . ?
C131 C90 C2 122.7(3) . . ?
C131 C90 H90 118.7 . . ?
C100 C91 H91 119.9 . . ?
C133 C91 H91 119.9 . . ?
C133 C91 C100 120.1(3) . . ?
C97 C92 H92 120.5 . . ?
C97 C92 C115 119.0(2) . . ?
C115 C92 H92 120.5 . . ?
C16 C93 H93A 109.5 . . ?
C16 C93 H93B 109.5 . . ?
C16 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C25 C94 H94 119.6 . . ?
C99 C94 C25 120.8(3) . . ?
C99 C94 H94 119.6 . . ?
C81 C95 H95 119.7 . . ?
C108 C95 C81 120.6(2) . . ?
C108 C95 H95 119.7 . . ?
C60 C96 H96 118.5 . . ?
C117 C96 C60 123.0(3) . . ?
C117 C96 H96 118.5 . . ?
C54 C97 H97 120.0 . . ?
C92 C97 C54 120.0(2) . . ?
C92 C97 H97 120.0 . . ?
C77 C98 H98 120.6 . . ?
C77 C98 C136 118.7(3) . . ?
C136 C98 H98 120.6 . . ?
C67 C99 H99 120.6 . . ?
C94 C99 C67 118.8(2) . . ?
C94 C99 H99 120.6 . . ?
C48 C100 H100 118.6 . . ?
C91 C100 C48 122.8(3) . . ?
C91 C100 H100 118.6 . . ?
C70 C101 H101 119.6 . . ?
C139 C101 C70 120.7(3) . . ?
C139 C101 H101 119.6 . . ?
C58 C102 H102 119.8 . . ?
C124 C102 C58 120.4(3) . . ?
C124 C102 H102 119.8 . . ?
C11 C103 H10A 109.5 . . ?
C11 C103 H10B 109.5 . . ?
C11 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C37 C104 H10D 109.5 . . ?
C37 C104 H10E 109.5 . . ?
C37 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C83 C105 H10G 109.5 . . ?
C83 C105 H10H 109.5 . . ?
C83 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
N37 C106 C159 178.9(4) . . ?
C66 C107 H107 118.1 . . ?
C80 C107 C66 123.9(3) . . ?
C80 C107 H107 118.1 . . ?
C95 C108 H108 120.8 . . ?
C114 C108 C95 118.4(3) . . ?
C114 C108 H108 120.8 . . ?
C32 C109 H10J 109.5 . . ?
C32 C109 H10K 109.5 . . ?
C32 C109 H10L 109.5 . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C30 C110 H11A 109.5 . . ?
C30 C110 H11B 109.5 . . ?
C30 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C80 C111 C85 119.0(3) . . ?
C80 C111 H111 120.5 . . ?
C85 C111 H111 120.5 . . ?
C38 C112 H112 120.0 . . ?
C142 C112 C38 119.9(3) . . ?
C142 C112 H112 120.0 . . ?
C72 C113 H11D 109.5 . . ?
C72 C113 H11E 109.5 . . ?
C72 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C33 C114 H114 119.7 . . ?
C108 C114 C33 120.6(3) . . ?
C108 C114 H114 119.7 . . ?
C53 C115 H115 120.0 . . ?
C92 C115 C53 120.0(2) . . ?
C92 C115 H115 120.0 . . ?
C74 C116 H116 118.4 . . ?
C136 C116 C74 123.3(3) . . ?
C136 C116 H116 118.4 . . ?
C96 C117 H117 119.8 . . ?
C120 C117 C96 120.4(3) . . ?
C120 C117 H117 119.8 . . ?
C61 C118 H11G 109.5 . . ?
C61 C118 H11H 109.5 . . ?
C61 C118 H11I 109.5 . . ?
H11G C118 H11H 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C47 C119 H119 118.7 . . ?
C149 C119 C47 122.7(3) . . ?
C149 C119 H119 118.7 . . ?
C117 C120 H120 120.7 . . ?
C117 C120 C147 118.6(3) . . ?
C147 C120 H120 120.7 . . ?
C35 C121 H12A 109.5 . . ?
C35 C121 H12B 109.5 . . ?
C35 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C36 C122 H122 118.5 . . ?
C141 C122 C36 123.0(3) . . ?
C141 C122 H122 118.5 . . ?
C56 C123 H123 119.8 . . ?
C130 C123 C56 120.3(3) . . ?
C130 C123 H123 119.8 . . ?
C64 C124 C102 118.8(3) . . ?
C64 C124 H124 120.6 . . ?
C102 C124 H124 120.6 . . ?
C40 C125 H125 118.5 . . ?
C126 C125 C40 123.0(3) . . ?
C126 C125 H125 118.5 . . ?
C125 C126 H126 119.8 . . ?
C139 C126 C125 120.5(3) . . ?
C139 C126 H126 119.8 . . ?
C87 C127 H127 120.4 . . ?
C87 C127 C148 119.2(3) . . ?
C148 C127 H127 120.4 . . ?
C18 C128 H12D 109.5 . . ?
C18 C128 H12E 109.5 . . ?
C18 C128 H12F 109.5 . . ?
H12D C128 H12E 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C19 C129 H12G 109.5 . . ?
C19 C129 H12H 109.5 . . ?
C19 C129 H12I 109.5 . . ?
H12G C129 H12H 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C123 C130 H130 120.2 . . ?
C137 C130 C123 119.5(3) . . ?
C137 C130 H130 120.2 . . ?
C90 C131 H131 119.9 . . ?
C138 C131 C90 120.2(3) . . ?
C138 C131 H131 119.9 . . ?
C88 C132 H132 120.0 . . ?
C150 C132 C88 120.1(3) . . ?
C150 C132 H132 120.0 . . ?
C76 C133 C91 119.3(3) . . ?
C76 C133 H133 120.4 . . ?
C91 C133 H133 120.4 . . ?
C47 C134 H134 118.7 . . ?
C153 C134 C47 122.7(3) . . ?
C153 C134 H134 118.7 . . ?
C59 C135 H135 119.9 . . ?
C142 C135 C59 120.3(3) . . ?
C142 C135 H135 119.9 . . ?
C98 C136 H136 119.9 . . ?
C116 C136 C98 120.2(3) . . ?
C116 C136 H136 119.9 . . ?
C75 C137 H137 120.0 . . ?
C130 C137 C75 119.9(3) . . ?
C130 C137 H137 120.0 . . ?
C63 C138 H138 120.6 . . ?
C131 C138 C63 118.7(3) . . ?
C131 C138 H138 120.6 . . ?
C101 C139 H139 120.8 . . ?
C126 C139 C101 118.5(3) . . ?
C126 C139 H139 120.8 . . ?
C36 C140 H140 118.3 . . ?
C146 C140 C36 123.5(3) . . ?
C146 C140 H140 118.3 . . ?
C122 C141 H141 119.9 . . ?
C143 C141 C122 120.2(3) . . ?
C143 C141 H141 119.9 . . ?
C112 C142 C135 119.1(3) . . ?
C112 C142 H142 120.4 . . ?
C135 C142 H142 120.4 . . ?
C141 C143 H143 120.5 . . ?
C141 C143 C146 119.0(3) . . ?
C146 C143 H143 120.5 . . ?
Cl1 C144 H144 108.8 . . ?
Cl2 C144 Cl1 111.15(19) . . ?
Cl2 C144 H144 108.8 . . ?
Cl3 C144 Cl1 109.70(18) . . ?
Cl3 C144 Cl2 109.65(18) . . ?
Cl3 C144 H144 108.8 . . ?
C149 C145 H145 120.6 . . ?
C149 C145 C153 118.8(3) . . ?
C153 C145 H145 120.6 . . ?
C140 C146 H146 120.0 . . ?
C143 C146 C140 120.0(3) . . ?
C143 C146 H146 120.0 . . ?
C65 C147 H147 119.9 . . ?
C120 C147 C65 120.2(3) . . ?
C120 C147 H147 119.9 . . ?
C78 C148 H148 119.9 . . ?
C127 C148 C78 120.2(3) . . ?
C127 C148 H148 119.9 . . ?
C119 C149 H149 119.7 . . ?
C145 C149 C119 120.5(3) . . ?
C145 C149 H149 119.7 . . ?
C2 B1 C4 103.49(19) . . ?
C2 B1 C48 113.0(2) . . ?
C4 B1 C48 112.3(2) . . ?
C12 B1 C2 112.3(2) . . ?
C12 B1 C4 111.8(2) . . ?
C12 B1 C48 104.14(19) . . ?
C132 C150 H150 120.5 . . ?
C158 C150 C132 119.0(3) . . ?
C158 C150 H150 120.5 . . ?
O1 C151 H15D 109.5 . . ?
O1 C151 H15E 109.5 . . ?
O1 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C31 B2 C40 111.5(2) . . ?
C31 B2 C41 110.5(2) . . ?
C36 B2 C31 106.4(2) . . ?
C36 B2 C40 113.1(2) . . ?
C36 B2 C41 110.9(2) . . ?
C40 B2 C41 104.5(2) . . ?
C22 C152 H15A 109.5 . . ?
C22 C152 H15B 109.5 . . ?
C22 C152 H15C 109.5 . . ?
H15A C152 H15B 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C134 C153 H153 119.9 . . ?
C145 C153 C134 120.2(3) . . ?
C145 C153 H153 119.9 . . ?
C62 C154 H154 118.7 . . ?
C62 C154 C158 122.6(3) . . ?
C158 C154 H154 118.7 . . ?
N40 C155 C156 179.0(5) . . ?
C34 B3 C5 107.9(2) . . ?
C34 B3 C39 110.6(2) . . ?
C39 B3 C5 110.3(2) . . ?
C62 B3 C5 110.2(2) . . ?
C62 B3 C34 110.4(2) . . ?
C62 B3 C39 107.5(2) . . ?
C155 C156 H15J 109.5 . . ?
C155 C156 H15K 109.5 . . ?
C155 C156 H15L 109.5 . . ?
H15J C156 H15K 109.5 . . ?
H15J C156 H15L 109.5 . . ?
H15K C156 H15L 109.5 . . ?
C47 B4 C60 109.5(2) . . ?
C47 B4 C66 111.0(2) . . ?
C47 B4 C74 108.0(2) . . ?
C66 B4 C60 108.3(2) . . ?
C66 B4 C74 108.4(2) . . ?
C74 B4 C60 111.7(2) . . ?
N39 C157 C161 177.9(6) . . ?
C150 C158 C154 120.3(3) . . ?
C150 C158 H158 119.9 . . ?
C154 C158 H158 119.9 . . ?
C106 C159 H15G 109.5 . . ?
C106 C159 H15H 109.5 . . ?
C106 C159 H15I 109.5 . . ?
H15G C159 H15H 109.5 . . ?
H15G C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?
N38 C160 C163 174(3) . . ?
C157 C161 H16D 109.5 . . ?
C157 C161 H16E 109.5 . . ?
C157 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
Cl4 C162 Cl5 108.9(3) . . ?
Cl4 C162 H162 108.2 . . ?
Cl5 C162 H162 108.2 . . ?
Cl6 C162 Cl4 111.2(3) . . ?
Cl6 C162 Cl5 111.9(3) . . ?
Cl6 C162 H162 108.2 . . ?
C160 C163 H16A 109.5 . . ?
C160 C163 H16B 109.5 . . ?
C160 C163 H16C 109.5 . . ?
H16A C163 H16B 109.5 . . ?
H16A C163 H16C 109.5 . . ?
H16B C163 H16C 109.5 . . ?
C0AA O2 H2 109.5 . . ?
O2 C0AA H0AA 109.5 . . ?
O2 C0AA H0AB 109.5 . . ?
O2 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1AA O3 H3 109.5 . . ?
O3 C1AA H1AA 109.5 . . ?
O3 C1AA H1AB 109.5 . . ?
O3 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
Cl0A C2AA H2AA 107.7 . . ?
Cl2A C2AA Cl0A 108.1(4) . . ?
Cl2A C2AA H2AA 107.7 . . ?
Cl1A C2AA Cl0A 112.7(5) . . ?
Cl1A C2AA Cl2A 112.7(5) . . ?
Cl1A C2AA H2AA 107.7 . . ?
Cl6A C4AA Cl7A 105.1(10) . . ?
Cl6A C4AA Cl8A 106.6(11) . . ?
Cl6A C4AA H4AA 111.4 . . ?
Cl7A C4AA H4AA 111.4 . . ?
Cl8A C4AA Cl7A 110.7(11) . . ?
Cl8A C4AA H4AA 111.4 . . ?
Cl5A C3AA Cl3A 108.8(13) . . ?
Cl5A C3AA H3AA 108.3 . . ?
Cl4A C3AA Cl5A 107.8(10) . . ?
Cl4A C3AA Cl3A 115.3(11) . . ?
Cl4A C3AA H3AA 108.3 . . ?
Cl3A C3AA H3AA 108.3 . . ?
N38A C1A C1B 179(3) . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_co4pzdz             
; 
PROBLEM: D-H Without Acceptor       O1       --H1       .     Please Check
D-H Without Acceptor       O3       --H3       .     Please Check
RESPONSE: These alerts are generated because there is a large amount of disorder in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co4
_database_code_depnum_ccdc_archive 'CCDC 1945134'
loop_
_audit_author_name
_audit_author_address
'Zhilin Guo'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_date             2020-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H40 Co4 N28, 4(C24 H20 B), C4 H6 N2'
_chemical_formula_sum            'C156 H126 B4 Co4 N30'
_chemical_formula_weight         2699.82
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.3694(14)
_cell_length_b                   17.3694(14)
_cell_length_c                   43.223(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13040(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1731 before and 0.0595 after correction. The Ratio of minimum to maximum transmission is 0.9328. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5600
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            142254
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5738
_reflns_number_total             7565
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7565
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+14.1305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N5, N6
 with sigma for 1-2 distances of 2 and sigma for 1-3 distances of 1
3. Uiso/Uaniso restraints and constraints
N5 \\sim N6: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: H39A(0.5) H39B(0.5) H39C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
5.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Co1 Co 0.96546(2) 0.61042(2) 0.37661(2) 0.01362(6) Uani 1 1 d . . . . .
N2 N 0.87328(7) 0.63186(7) 0.40776(3) 0.0142(3) Uani 1 1 d . . . . .
N5 N 1.05148(7) 0.66882(8) 0.39997(3) 0.0172(3) Uani 1 1 d . U . . .
N1 N 0.96779(7) 0.51551(7) 0.40824(3) 0.0165(3) Uani 1 1 d . . . . .
N4 N 0.77275(8) 0.83495(7) 0.40302(3) 0.0171(3) Uani 1 1 d . . . . .
N3 N 0.83334(7) 0.69761(7) 0.40667(3) 0.0143(3) Uani 1 1 d . . . . .
N6 N 1.06212(8) 0.66645(8) 0.42776(3) 0.0200(3) Uani 1 1 d . U . . .
C1 C 0.73902(9) 0.78681(9) 0.42345(4) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.85768(9) 0.57861(9) 0.42914(4) 0.0146(3) Uani 1 1 d . . . . .
N7 N 1.07460(10) 0.66449(11) 0.45360(4) 0.0384(4) Uani 1 1 d . . . . .
C3 C 0.77796(9) 0.71168(9) 0.42725(4) 0.0150(3) Uani 1 1 d . . . . .
C4 C 0.75979(9) 0.65813(9) 0.45036(4) 0.0177(3) Uani 1 1 d . . . . .
H4 H 0.720495 0.668603 0.465056 0.021 Uiso 1 1 calc R . . . .
C5 C 0.79988(9) 0.59048(9) 0.45127(4) 0.0176(3) Uani 1 1 d . . . . .
H5 H 0.788891 0.552553 0.466480 0.021 Uiso 1 1 calc R . . . .
C6 C 0.74104(10) 0.90438(10) 0.39901(4) 0.0234(4) Uani 1 1 d . . . . .
H6 H 0.765190 0.939168 0.385100 0.028 Uiso 1 1 calc R . . . .
C7 C 0.81465(9) 0.65139(9) 0.53645(4) 0.0190(3) Uani 1 1 d . . . . .
C8 C 0.67219(9) 0.80607(10) 0.43908(4) 0.0204(4) Uani 1 1 d . . . . .
H8 H 0.649065 0.770710 0.453037 0.024 Uiso 1 1 calc R . . . .
C9 C 0.72489(9) 0.77742(10) 0.55164(4) 0.0210(4) Uani 1 1 d . . . . .
C10 C 1.01621(10) 0.45617(10) 0.40634(4) 0.0218(4) Uani 1 1 d . . . . .
H10 H 1.059556 0.460517 0.393051 0.026 Uiso 1 1 calc R . . . .
C11 C 0.89218(10) 0.44306(9) 0.44431(4) 0.0203(4) Uani 1 1 d . . . . .
H11 H 0.848082 0.439439 0.457225 0.024 Uiso 1 1 calc R . . . .
C12 C 0.92546(10) 0.66175(11) 0.50165(4) 0.0246(4) Uani 1 1 d . . . . .
H12 H 0.959451 0.693622 0.490141 0.030 Uiso 1 1 calc R . . . .
C13 C 0.78712(10) 0.62107(11) 0.61342(4) 0.0257(4) Uani 1 1 d . . . . .
H13 H 0.753931 0.579876 0.607832 0.031 Uiso 1 1 calc R . . . .
C14 C 0.82691(10) 0.57129(10) 0.53558(4) 0.0212(4) Uani 1 1 d . . . . .
H14 H 0.793695 0.539014 0.547271 0.025 Uiso 1 1 calc R . . . .
C15 C 0.66981(9) 0.63752(9) 0.55895(4) 0.0192(4) Uani 1 1 d . . . . .
C16 C 0.79212(9) 0.68463(10) 0.59381(4) 0.0199(4) Uani 1 1 d . . . . .
C17 C 0.67501(10) 0.92818(10) 0.41404(4) 0.0258(4) Uani 1 1 d . . . . .
H17 H 0.654520 0.978180 0.410643 0.031 Uiso 1 1 calc R . . . .
C18 C 0.90693(9) 0.50934(9) 0.42755(4) 0.0165(3) Uani 1 1 d . . . . .
C19 C 0.93497(10) 0.58296(10) 0.50115(4) 0.0250(4) Uani 1 1 d . . . . .
H19 H 0.974819 0.560224 0.489189 0.030 Uiso 1 1 calc R . . . .
C20 C 1.00640(10) 0.38875(10) 0.42273(4) 0.0239(4) Uani 1 1 d . . . . .
H20 H 1.042447 0.347872 0.420891 0.029 Uiso 1 1 calc R . . . .
C21 C 0.86652(10) 0.69493(10) 0.51885(4) 0.0214(4) Uani 1 1 d . . . . .
H21 H 0.861215 0.749363 0.518664 0.026 Uiso 1 1 calc R . . . .
C22 C 0.64675(10) 0.59518(10) 0.53297(4) 0.0237(4) Uani 1 1 d . . . . .
H22 H 0.679410 0.594741 0.515338 0.028 Uiso 1 1 calc R . . . .
C23 C 0.69837(11) 0.82668(10) 0.57498(4) 0.0277(4) Uani 1 1 d . . . . .
H23 H 0.698004 0.808394 0.595690 0.033 Uiso 1 1 calc R . . . .
C24 C 0.88525(10) 0.53736(10) 0.51845(4) 0.0237(4) Uani 1 1 d . . . . .
H24 H 0.891241 0.482995 0.518532 0.028 Uiso 1 1 calc R . . . .
C25 C 0.67340(10) 0.93005(10) 0.53959(5) 0.0286(4) Uani 1 1 d . . . . .
H25 H 0.656921 0.981268 0.535643 0.034 Uiso 1 1 calc R . . . .
C26 C 0.94344(10) 0.38192(10) 0.44178(4) 0.0237(4) Uani 1 1 d . . . . .
H26 H 0.935003 0.335826 0.453112 0.028 Uiso 1 1 calc R . . . .
C27 C 0.61746(10) 0.63687(10) 0.58370(4) 0.0243(4) Uani 1 1 d . . . . .
H27 H 0.629391 0.665818 0.601726 0.029 Uiso 1 1 calc R . . . .
C28 C 0.72274(11) 0.80869(10) 0.52186(4) 0.0265(4) Uani 1 1 d . . . . .
H28 H 0.738538 0.777448 0.504979 0.032 Uiso 1 1 calc R . . . .
C29 C 0.84279(10) 0.74250(11) 0.60368(4) 0.0269(4) Uani 1 1 d . . . . .
H29 H 0.848217 0.787334 0.591281 0.032 Uiso 1 1 calc R . . . .
C30 C 0.69840(11) 0.88383(11) 0.51583(5) 0.0302(4) Uani 1 1 d . . . . .
H30 H 0.699129 0.903023 0.495246 0.036 Uiso 1 1 calc R . . . .
C31 C 0.63961(10) 0.87769(10) 0.43404(4) 0.0251(4) Uani 1 1 d . . . . .
H31 H 0.593326 0.891857 0.444277 0.030 Uiso 1 1 calc R . . . .
C32 C 0.54896(10) 0.59566(11) 0.58294(5) 0.0305(4) Uani 1 1 d . . . . .
H32 H 0.515356 0.596659 0.600276 0.037 Uiso 1 1 calc R . . . .
C33 C 0.88534(11) 0.73711(13) 0.63076(5) 0.0366(5) Uani 1 1 d . . . . .
H33 H 0.919695 0.777381 0.636291 0.044 Uiso 1 1 calc R . . . .
C34 C 0.82872(11) 0.61550(13) 0.64084(5) 0.0353(5) Uani 1 1 d . . . . .
H34 H 0.823080 0.571255 0.653560 0.042 Uiso 1 1 calc R . . . .
C35 C 0.87806(12) 0.67362(14) 0.64970(5) 0.0402(5) Uani 1 1 d . . . . .
H35 H 0.906414 0.670022 0.668434 0.048 Uiso 1 1 calc R . . . .
C36 C 0.57819(10) 0.55371(10) 0.53176(5) 0.0292(4) Uani 1 1 d . . . . .
H36 H 0.564935 0.525851 0.513615 0.035 Uiso 1 1 calc R . . . .
C37 C 0.67262(11) 0.90088(11) 0.56926(5) 0.0316(4) Uani 1 1 d . . . . .
H37 H 0.654373 0.931763 0.585853 0.038 Uiso 1 1 calc R . . . .
C38 C 0.52949(10) 0.55320(11) 0.55704(5) 0.0321(5) Uani 1 1 d . . . . .
H38 H 0.483229 0.524042 0.556634 0.039 Uiso 1 1 calc R . . . .
C39 C 0.500000 0.750000 0.52888(7) 0.0435(8) Uani 1 2 d S T P . .
H39A H 0.458421 0.783179 0.536443 0.065 Uiso 0.5 1 calc GR . . A -1
H39B H 0.549523 0.769419 0.536443 0.065 Uiso 0.5 1 calc GR . . A -1
H39C H 0.492056 0.697402 0.536443 0.065 Uiso 0.5 1 calc GR . . A -1
C40 C 0.500000 0.750000 0.49583(8) 0.0524(9) Uani 1 2 d S T P . .
B2 B 0.74979(11) 0.68822(11) 0.55984(5) 0.0194(4) Uani 1 1 d . . . . .
N8 N 0.500000 0.750000 0.46953(8) 0.1040(16) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Co1 N2 2.1247(13) . ?
Co1 N5 2.0781(13) 11_676 ?
Co1 N5 2.0690(13) . ?
Co1 N1 2.1420(13) . ?
Co1 N4 2.1740(13) 16_756 ?
Co1 N3 2.1377(13) 16_756 ?
N2 N3 1.3371(18) . ?
N2 C2 1.335(2) . ?
N5 N6 1.2157(19) . ?
N1 C10 1.333(2) . ?
N1 C18 1.351(2) . ?
N4 C1 1.350(2) . ?
N4 C6 1.337(2) . ?
N3 C3 1.333(2) . ?
N6 N7 1.138(2) . ?
C1 C3 1.479(2) . ?
C1 C8 1.384(2) . ?
C2 C5 1.402(2) . ?
C2 C18 1.478(2) . ?
C3 C4 1.401(2) . ?
C4 C5 1.366(2) . ?
C6 C17 1.381(2) . ?
C7 C14 1.408(2) . ?
C7 C21 1.401(2) . ?
C7 B2 1.643(2) . ?
C8 C31 1.384(2) . ?
C9 C23 1.401(2) . ?
C9 C28 1.397(2) . ?
C9 B2 1.647(2) . ?
C10 C20 1.379(2) . ?
C11 C18 1.384(2) . ?
C11 C26 1.390(2) . ?
C12 C19 1.378(3) . ?
C12 C21 1.390(2) . ?
C13 C16 1.395(2) . ?
C13 C34 1.391(3) . ?
C14 C24 1.387(2) . ?
C15 C22 1.401(2) . ?
C15 C27 1.404(2) . ?
C15 B2 1.645(3) . ?
C16 C29 1.402(2) . ?
C16 B2 1.644(3) . ?
C17 C31 1.377(3) . ?
C19 C24 1.390(3) . ?
C20 C26 1.374(3) . ?
C22 C36 1.393(3) . ?
C23 C37 1.386(3) . ?
C25 C30 1.374(3) . ?
C25 C37 1.379(3) . ?
C27 C32 1.389(3) . ?
C28 C30 1.396(2) . ?
C29 C33 1.388(3) . ?
C32 C38 1.382(3) . ?
C33 C35 1.379(3) . ?
C34 C35 1.378(3) . ?
C36 C38 1.382(3) . ?
C39 C40 1.429(4) . ?
C40 N8 1.137(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 Co1 N1 75.21(5) . . ?
N2 Co1 N4 101.10(5) . 16_756 ?
N2 Co1 N3 175.65(5) . 16_756 ?
N5 Co1 N2 85.85(5) 11_676 . ?
N5 Co1 N2 98.57(5) . . ?
N5 Co1 N5 100.97(7) . 11_676 ?
N5 Co1 N1 157.98(5) 11_676 . ?
N5 Co1 N1 92.99(5) . . ?
N5 Co1 N4 157.19(5) . 16_756 ?
N5 Co1 N4 91.89(5) 11_676 16_756 ?
N5 Co1 N3 93.74(5) 11_676 16_756 ?
N5 Co1 N3 85.77(5) . 16_756 ?
N1 Co1 N4 81.06(5) . 16_756 ?
N3 Co1 N1 104.29(5) 16_756 . ?
N3 Co1 N4 74.57(5) 16_756 16_756 ?
N3 N2 Co1 121.22(10) . . ?
C2 N2 Co1 118.04(10) . . ?
C2 N2 N3 120.71(13) . . ?
Co1 N5 Co1 116.94(6) . 16_756 ?
N6 N5 Co1 116.58(11) . 16_756 ?
N6 N5 Co1 125.12(11) . . ?
C10 N1 Co1 124.59(11) . . ?
C10 N1 C18 118.06(14) . . ?
C18 N1 Co1 116.14(10) . . ?
C1 N4 Co1 116.10(10) . 11_676 ?
C6 N4 Co1 125.13(11) . 11_676 ?
C6 N4 C1 117.69(14) . . ?
N2 N3 Co1 120.86(10) . 11_676 ?
C3 N3 Co1 118.58(10) . 11_676 ?
C3 N3 N2 120.50(13) . . ?
N7 N6 N5 177.75(17) . . ?
N4 C1 C3 114.87(14) . . ?
N4 C1 C8 122.25(15) . . ?
C8 C1 C3 122.87(15) . . ?
N2 C2 C5 121.05(14) . . ?
N2 C2 C18 114.47(14) . . ?
C5 C2 C18 124.47(14) . . ?
N3 C3 C1 114.69(14) . . ?
N3 C3 C4 121.11(14) . . ?
C4 C3 C1 124.20(14) . . ?
C5 C4 C3 118.48(15) . . ?
C4 C5 C2 118.14(15) . . ?
N4 C6 C17 123.43(16) . . ?
C14 C7 B2 120.31(15) . . ?
C21 C7 C14 114.94(15) . . ?
C21 C7 B2 124.39(15) . . ?
C1 C8 C31 118.91(16) . . ?
C23 C9 B2 120.40(16) . . ?
C28 C9 C23 114.65(16) . . ?
C28 C9 B2 124.81(15) . . ?
N1 C10 C20 123.16(16) . . ?
C18 C11 C26 118.41(16) . . ?
C19 C12 C21 120.53(17) . . ?
C34 C13 C16 122.70(18) . . ?
C24 C14 C7 123.01(16) . . ?
C22 C15 C27 114.93(16) . . ?
C22 C15 B2 122.75(15) . . ?
C27 C15 B2 122.24(15) . . ?
C13 C16 C29 114.94(16) . . ?
C13 C16 B2 123.04(15) . . ?
C29 C16 B2 121.69(15) . . ?
C31 C17 C6 118.40(16) . . ?
N1 C18 C2 114.64(14) . . ?
N1 C18 C11 122.28(15) . . ?
C11 C18 C2 123.08(15) . . ?
C12 C19 C24 118.88(16) . . ?
C26 C20 C10 118.65(16) . . ?
C12 C21 C7 122.69(16) . . ?
C36 C22 C15 123.08(17) . . ?
C37 C23 C9 123.06(18) . . ?
C14 C24 C19 119.94(16) . . ?
C30 C25 C37 118.92(17) . . ?
C20 C26 C11 119.40(16) . . ?
C32 C27 C15 122.73(18) . . ?
C30 C28 C9 122.93(17) . . ?
C33 C29 C16 122.85(18) . . ?
C25 C30 C28 120.13(18) . . ?
C17 C31 C8 119.26(16) . . ?
C38 C32 C27 120.25(18) . . ?
C35 C33 C29 120.38(19) . . ?
C35 C34 C13 120.57(19) . . ?
C34 C35 C33 118.54(19) . . ?
C38 C36 C22 119.81(18) . . ?
C25 C37 C23 120.27(18) . . ?
C36 C38 C32 119.15(17) . . ?
N8 C40 C39 180.0 . . ?
C7 B2 C9 114.44(14) . . ?
C7 B2 C15 110.87(14) . . ?
C15 B2 C9 106.07(13) . . ?
C16 B2 C7 103.19(13) . . ?
C16 B2 C9 110.20(14) . . ?
C16 B2 C15 112.22(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
