# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_jd4_43_mcrp4
_database_code_depnum_ccdc_archive 'CCDC 1414648'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_audit_creation_date             2015-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H66 Cr2 N12, 4(C24 H20 B)'
_chemical_formula_sum            'C166 H146 B4 Cr2 N12'
_chemical_formula_weight         2456.18
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.3682(7)
_cell_length_b                   15.9908(7)
_cell_length_c                   17.5923(10)
_cell_angle_alpha                72.813(3)
_cell_angle_beta                 69.832(4)
_cell_angle_gamma                68.859(3)
_cell_volume                     3712.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8107
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      68.071
_cell_measurement_theta_min      2.728
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0932 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.7910.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dull brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23931
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.073
_diffrn_reflns_theta_min         2.728
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8258
_reflns_number_total             12201
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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 v8.27A (Bruker, 2012)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.540
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         12201
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0822
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1578P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2222
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39A-C38A \\sim C38A-C36A \\sim C37A-C36A \\sim C41A-C37A \\sim C41A-C40A
\\sim C40A-C39A \\sim C46-
 C42 \\sim C52-C46 \\sim C57-C52 \\sim C57-C53 \\sim C53-C47 \\sim C47-C42
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C26A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C31A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C35A) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.002
Uanis(C39A) \\sim Ueq, Uanis(C38A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C40A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=
 Sof(H25B)=Sof(H25C)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=Sof(H28A)=1-FVAR(1)
 Sof(C22)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34)=FVAR(1)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33D)=Sof(C34A)=Sof(H34A)=Sof(C35A)=1-FVAR(2)
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(2)
 Sof(C37A)=Sof(H37A)=Sof(C41A)=Sof(H41A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=
 Sof(H39A)=Sof(C36A)=Sof(C40A)=Sof(H40A)=1-FVAR(3)
 Sof(C54)=Sof(H54)=Sof(C48)=Sof(H48)=Sof(C59)=Sof(C49)=Sof(H49)=Sof(C55)=
 Sof(H55)=Sof(C58)=Sof(H58)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C10(H10A,H10B), C4(H4A,H4B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C15(H15), C00E(H00E), C00F(H00F), C00G(H00G), C00I(H00I), C9(H9),
 C00K(H00K), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C8(H8),
  C00U(H00U), C00W(H00W), C00Y(H00Y), C14(H14), C13(H13), C014(H014),
 C015(H015), C7(H7), C21(H21), C12(H12), C01A(H01A), C6(H6), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C36(H36), C18(H18), C38(H38), C23(H23),
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C44(H44), C20(H20), C32(H32),
  C57(H57), C40(H40), C51(H51), C56(H56), C50(H50), C19(H19), C46(H46),
 C47(H47), C45(H45), C52(H52), C34(H34), C53(H53), C39(H39), C43(H43), C54(H54),
  C48(H48), C49(H49), C55(H55), C58(H58), C22A(H22A), C24A(H24A), C26A(H26A),
 C28A(H28A), C31A(H31A), C32A(H32A), C33A(H33D), C34A(H34A), C37A(H37A),
 C41A(H41A), C38A(H38A), C39A(H39A), C40A(H40A)
5.c Fitted hexagon refined as free rotating group:
 C54(C48,C59,C49,C55,C58), C30A(C31A,C32A,C33A,C34A,C35A)
5.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C25A(H25A,H25B,H25C), C35(H35A,H35B,H35C), C29A(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cr01 Cr 0.64496(4) 0.29622(3) 0.14516(4) 0.04118(19) Uani 1 1 d . . . . .
N2 N 0.52047(18) 0.40009(18) 0.15338(18) 0.0395(6) Uani 1 1 d . . . . .
N3 N 0.78254(19) 0.20036(18) 0.1458(2) 0.0462(7) Uani 1 1 d . . . . .
N1 N 0.35502(18) 0.65981(17) -0.0242(2) 0.0422(7) Uani 1 1 d . . . . .
N6 N 0.6229(2) 0.23951(19) 0.2746(2) 0.0495(7) Uani 1 1 d . . . . .
N4 N 0.73436(19) 0.38059(18) 0.1194(2) 0.0428(7) Uani 1 1 d . . . . .
N5 N 0.61311(19) 0.18041(18) 0.1467(2) 0.0428(7) Uani 1 1 d . . . . .
C2 C 0.4234(2) 0.5821(2) -0.0077(2) 0.0388(7) Uani 1 1 d . . . . .
C3 C 0.5072(2) 0.4528(2) 0.0814(2) 0.0385(7) Uani 1 1 d . . . . .
C1 C 0.4341(2) 0.5355(2) 0.0709(2) 0.0384(7) Uani 1 1 d . . . . .
H1 H 0.3912 0.5602 0.1179 0.046 Uiso 1 1 calc R . . . .
C00B C 0.3015(2) 0.2326(2) -0.0040(3) 0.0441(8) Uani 1 1 d . . . . .
C00C C 0.2751(2) 0.0907(2) 0.1143(2) 0.0433(8) Uani 1 1 d . . . . .
C15 C 0.7050(2) 0.4709(2) 0.1176(2) 0.0435(8) Uani 1 1 d . . . . .
H15 H 0.6376 0.5007 0.1334 0.052 Uiso 1 1 calc R . . . .
C00E C 0.3551(2) 0.0311(2) 0.0693(3) 0.0482(9) Uani 1 1 d . . . . .
H00E H 0.3726 0.0475 0.0107 0.058 Uiso 1 1 calc R . . . .
C00F C 0.4086(3) 0.2693(2) -0.1409(3) 0.0538(9) Uani 1 1 d . . . . .
H00F H 0.4278 0.2692 -0.1983 0.065 Uiso 1 1 calc R . . . .
C00G C 0.3522(2) 0.2678(2) 0.0258(3) 0.0476(8) Uani 1 1 d . . . . .
H00G H 0.3345 0.2669 0.0833 0.057 Uiso 1 1 calc R . . . .
C5 C 0.6890(2) 0.1048(2) 0.1401(2) 0.0455(8) Uani 1 1 d . . . . .
C00I C 0.3332(2) 0.2336(2) -0.0881(3) 0.0483(9) Uani 1 1 d . . . . .
H00I H 0.3024 0.2089 -0.1108 0.058 Uiso 1 1 calc R . . . .
C9 C 0.5256(2) 0.1762(2) 0.1529(2) 0.0438(8) Uani 1 1 d . . . . .
H9 H 0.4722 0.2297 0.1587 0.053 Uiso 1 1 calc R . . . .
C00K C 0.0590(2) 0.2257(2) 0.1840(3) 0.0486(9) Uani 1 1 d . . . . .
H00K H 0.0572 0.1656 0.1886 0.058 Uiso 1 1 calc R . . . .
C16 C 0.7963(3) 0.1858(2) 0.2289(3) 0.0539(9) Uani 1 1 d . . . . .
H16A H 0.8197 0.2352 0.2304 0.065 Uiso 1 1 calc R . . . .
H16B H 0.8463 0.1270 0.2388 0.065 Uiso 1 1 calc R . . . .
C00M C 0.1552(2) 0.1646(2) 0.0144(2) 0.0452(8) Uani 1 1 d . . . . .
C00N C 0.1302(2) 0.3462(2) 0.1186(3) 0.0488(9) Uani 1 1 d . . . . .
H00N H 0.1790 0.3709 0.0782 0.059 Uiso 1 1 calc R . . . .
C00O C 0.4099(3) -0.0513(2) 0.1070(3) 0.0503(9) Uani 1 1 d . . . . .
H00O H 0.4636 -0.0895 0.0743 0.060 Uiso 1 1 calc R . . . .
C11 C 0.8307(2) 0.3394(2) 0.0937(3) 0.0457(8) Uani 1 1 d . . . . .
C00Q C -0.0134(3) 0.2787(3) 0.2376(3) 0.0537(9) Uani 1 1 d . . . . .
H00Q H -0.0621 0.2545 0.2785 0.064 Uiso 1 1 calc R . . . .
C00R C 0.2544(2) 0.0622(2) 0.1984(3) 0.0504(9) Uani 1 1 d . . . . .
H00R H 0.2011 0.1003 0.2315 0.060 Uiso 1 1 calc R . . . .
C00S C 0.4553(3) 0.3052(2) -0.1084(3) 0.0567(11) Uani 1 1 d . . . . .
H00S H 0.5061 0.3304 -0.1436 0.068 Uiso 1 1 calc R . . . .
C8 C 0.5096(2) 0.0972(2) 0.1512(2) 0.0474(8) Uani 1 1 d . . . . .
H8 H 0.4470 0.0963 0.1542 0.057 Uiso 1 1 calc R . . . .
C00U C 0.4274(2) 0.3039(2) -0.0257(3) 0.0529(10) Uani 1 1 d . . . . .
H00U H 0.4594 0.3277 -0.0031 0.064 Uiso 1 1 calc R . . . .
C10 C 0.8578(2) 0.2424(2) 0.0854(3) 0.0484(9) Uani 1 1 d . . . . .
H10A H 0.8620 0.2400 0.0286 0.058 Uiso 1 1 calc R . . . .
H10B H 0.9217 0.2084 0.0963 0.058 Uiso 1 1 calc R . . . .
C00W C 0.1332(2) 0.0815(2) 0.0357(3) 0.0485(9) Uani 1 1 d . . . . .
H00W H 0.1574 0.0348 0.0777 0.058 Uiso 1 1 calc R . . . .
C17 C 0.7050(3) 0.1845(2) 0.2955(3) 0.0551(10) Uani 1 1 d . . . . .
C00Y C 0.0772(3) 0.0653(3) -0.0027(3) 0.0556(10) Uani 1 1 d . . . . .
H00Y H 0.0625 0.0086 0.0144 0.067 Uiso 1 1 calc R . . . .
C22 C 0.2906(6) 0.7034(6) 0.0450(6) 0.042(2) Uani 0.731(10) 1 d . . P A 1
C14 C 0.7686(3) 0.5217(2) 0.0940(3) 0.0487(9) Uani 1 1 d . . . . .
H14 H 0.7454 0.5856 0.0930 0.058 Uiso 1 1 calc R . . . .
C4 C 0.7873(3) 0.1140(2) 0.1252(3) 0.0573(11) Uani 1 1 d . . . . .
H4A H 0.8228 0.1133 0.0664 0.069 Uiso 1 1 calc R . . . .
H4B H 0.8239 0.0609 0.1591 0.069 Uiso 1 1 calc R . . . .
C13 C 0.8669(3) 0.4786(2) 0.0717(3) 0.0514(9) Uani 1 1 d . U . . .
H13 H 0.9123 0.5121 0.0569 0.062 Uiso 1 1 calc R . . . .
C014 C 0.0567(3) 0.4010(2) 0.1709(3) 0.0555(10) Uani 1 1 d . . . . .
H014 H 0.0558 0.4623 0.1648 0.067 Uiso 1 1 calc R . . . .
C015 C 0.3857(3) -0.0765(2) 0.1910(3) 0.0543(10) Uani 1 1 d . . . . .
H015 H 0.4223 -0.1326 0.2172 0.065 Uiso 1 1 calc R . . . .
C7 C 0.5882(3) 0.0193(2) 0.1447(2) 0.0492(9) Uani 1 1 d . . . . .
H7 H 0.5796 -0.0363 0.1438 0.059 Uiso 1 1 calc R . . . .
C017 C 0.1344(2) 0.2553(2) 0.1237(2) 0.0461(8) Uani 1 1 d . . . . .
C21 C 0.5384(3) 0.2408(3) 0.3328(3) 0.0577(10) Uani 1 1 d . . . . .
H21 H 0.4801 0.2767 0.3180 0.069 Uiso 1 1 calc R . . . .
C12 C 0.8982(2) 0.3861(2) 0.0714(3) 0.0481(9) Uani 1 1 d . . . . .
H12 H 0.9654 0.3552 0.0560 0.058 Uiso 1 1 calc R . . . .
C01A C 0.1170(2) 0.2294(3) -0.0471(3) 0.0519(9) Uani 1 1 d . . . . .
H01A H 0.1282 0.2875 -0.0623 0.062 Uiso 1 1 calc R . . . .
C6 C 0.6780(3) 0.0221(2) 0.1398(3) 0.0490(9) Uani 1 1 d . . . . .
H6 H 0.7318 -0.0313 0.1361 0.059 Uiso 1 1 calc R . . . .
C01C C 0.0431(3) 0.1295(3) -0.0643(3) 0.0621(11) Uani 1 1 d . . . . .
H01C H 0.0062 0.1174 -0.0913 0.075 Uiso 1 1 calc R . . . .
C01D C -0.0142(3) 0.3685(3) 0.2309(3) 0.0594(10) Uani 1 1 d . . . . .
H01D H -0.0631 0.4059 0.2673 0.071 Uiso 1 1 calc R . . . .
C01E C 0.0630(3) 0.2130(3) -0.0873(3) 0.0626(10) Uani 1 1 d . . . . .
H01E H 0.0399 0.2586 -0.1303 0.075 Uiso 1 1 calc R . . . .
C01F C 0.3072(3) -0.0195(3) 0.2381(3) 0.0562(9) Uani 1 1 d . . . . .
H01F H 0.2898 -0.0362 0.2966 0.067 Uiso 1 1 calc R . . . .
C36 C 0.0992(3) 0.1026(3) 0.7139(3) 0.0713(12) Uani 1 1 d . . . . .
H36 H 0.1253 0.1217 0.7454 0.086 Uiso 1 1 calc R . . . .
C41 C 0.2212(3) 0.2045(3) 0.4813(3) 0.0600(10) Uani 1 1 d . . . . .
C18 C 0.7039(4) 0.1346(3) 0.3736(3) 0.0749(13) Uani 1 1 d . . . . .
H18 H 0.7627 0.0963 0.3865 0.090 Uiso 1 1 calc R . . . .
C42 C 0.2909(3) 0.1631(3) 0.6117(3) 0.0616(10) Uani 1 1 d D . . . .
C37 C 0.1250(3) 0.1298(3) 0.6289(3) 0.0685(12) Uani 1 1 d . . . . .
C38 C 0.0370(4) 0.0485(3) 0.7556(4) 0.0764(13) Uani 1 1 d . . . . .
H38 H 0.0198 0.0334 0.8142 0.092 Uiso 1 1 calc R . . . .
B01N B 0.2164(3) 0.1867(2) 0.0627(3) 0.0424(9) Uani 1 1 d . . . . .
C23 C 0.4920(6) 0.4546(5) 0.2754(5) 0.0612(19) Uani 0.775(11) 1 d . . P B 3
H23 H 0.5575 0.4557 0.2574 0.073 Uiso 0.775(11) 1 calc R . P B 3
C24 C 0.4575(8) 0.4284(6) 0.2276(5) 0.049(2) Uani 0.775(11) 1 d . U P B 3
C25 C 0.3601(5) 0.4261(6) 0.2531(5) 0.0597(19) Uani 0.775(11) 1 d . . P B 3
C26 C 0.3029(6) 0.4528(6) 0.3262(5) 0.085(2) Uani 0.775(11) 1 d . . P B 3
H26 H 0.2368 0.4537 0.3435 0.102 Uiso 0.775(11) 1 calc R . P B 3
C27 C 0.3374(9) 0.4778(8) 0.3743(7) 0.100(4) Uani 0.775(11) 1 d . . P B 3
H27 H 0.2959 0.4943 0.4252 0.119 Uiso 0.775(11) 1 calc R . P B 3
C28 C 0.4335(6) 0.4799(6) 0.3502(5) 0.086(2) Uani 0.775(11) 1 d . . P B 3
H28 H 0.4580 0.4979 0.3837 0.104 Uiso 0.775(11) 1 calc R . P B 3
C29 C 0.3080(6) 0.7800(5) 0.0529(5) 0.0499(18) Uani 0.731(10) 1 d . . P A 1
H29 H 0.3605 0.8007 0.0142 0.060 Uiso 0.731(10) 1 calc R . P A 1
C30 C 0.1577(6) 0.7208(7) 0.1637(6) 0.060(2) Uani 0.731(10) 1 d . . P A 1
H30 H 0.1048 0.7009 0.2024 0.072 Uiso 0.731(10) 1 calc R . P A 1
C44 C 0.3058(4) 0.1498(3) 0.4379(3) 0.0733(12) Uani 1 1 d . . . . .
H44 H 0.3541 0.1129 0.4657 0.088 Uiso 1 1 calc R . . . .
C20 C 0.5324(4) 0.1936(3) 0.4111(3) 0.0734(12) Uani 1 1 d . . . . .
H20 H 0.4712 0.1969 0.4503 0.088 Uiso 1 1 calc R . . . .
C31 C 0.2146(4) 0.6728(4) 0.1000(4) 0.0509(17) Uani 0.731(10) 1 d . . P A 1
C32 C 0.1744(5) 0.7935(6) 0.1728(6) 0.063(2) Uani 0.731(10) 1 d . . P A 1
H32 H 0.1345 0.8230 0.2179 0.076 Uiso 0.731(10) 1 calc R . P A 1
C57 C 0.4718(4) 0.0912(4) 0.6518(3) 0.0809(14) Uani 1 1 d D . . . .
H57 H 0.5316 0.0675 0.6659 0.097 Uiso 1 1 calc R . . . .
C40 C 0.0009(4) 0.0175(4) 0.7128(4) 0.0888(17) Uani 1 1 d . . . . .
H40 H -0.0435 -0.0175 0.7412 0.107 Uiso 1 1 calc R . . . .
C51 C 0.1753(4) 0.2543(4) 0.3516(3) 0.0816(14) Uani 1 1 d . . . . .
H51 H 0.1281 0.2903 0.3225 0.098 Uiso 1 1 calc R . . . .
C56 C 0.2600(4) 0.1995(4) 0.3128(3) 0.0751(13) Uani 1 1 d . . . . .
H56 H 0.2742 0.1988 0.2559 0.090 Uiso 1 1 calc R . . . .
C33 C 0.1926(5) 0.5904(5) 0.0960(4) 0.0526(17) Uani 0.731(10) 1 d . . P A 1
H33A H 0.1288 0.6090 0.0858 0.079 Uiso 0.731(10) 1 calc GR . P A 1
H33B H 0.1927 0.5466 0.1484 0.079 Uiso 0.731(10) 1 calc GR . P A 1
H33C H 0.2420 0.5618 0.0510 0.079 Uiso 0.731(10) 1 calc GR . P A 1
C50 C 0.3231(4) 0.1463(4) 0.3573(4) 0.0861(15) Uani 1 1 d . . . . .
H50 H 0.3812 0.1053 0.3319 0.103 Uiso 1 1 calc R . . . .
C19 C 0.6172(4) 0.1400(4) 0.4335(4) 0.0811(14) Uani 1 1 d . . . . .
H19 H 0.6154 0.1080 0.4887 0.097 Uiso 1 1 calc R . . . .
C46 C 0.3390(4) 0.0707(3) 0.6275(4) 0.0835(15) Uani 1 1 d D . . . .
H46 H 0.3092 0.0290 0.6256 0.100 Uiso 1 1 calc R . . . .
C47 C 0.3402(4) 0.2177(4) 0.6173(4) 0.0848(15) Uani 1 1 d D . . . .
H47 H 0.3123 0.2821 0.6072 0.102 Uiso 1 1 calc R . . . .
C45 C 0.1577(4) 0.2579(4) 0.4327(3) 0.0825(15) Uani 1 1 d . . . . .
H45 H 0.0991 0.2990 0.4572 0.099 Uiso 1 1 calc R . . . .
C52 C 0.4276(4) 0.0351(4) 0.6458(4) 0.0852(15) Uani 1 1 d D . . . .
H52 H 0.4574 -0.0291 0.6542 0.102 Uiso 1 1 calc R . . . .
C34 C 0.2501(4) 0.8261(4) 0.1164(4) 0.0575(18) Uani 0.731(10) 1 d . . P A 1
H34 H 0.2616 0.8785 0.1214 0.069 Uiso 0.731(10) 1 calc R . P A 1
B02B B 0.1922(4) 0.2007(3) 0.5804(4) 0.0638(12) Uani 1 1 d . . . . .
C53 C 0.4279(4) 0.1830(5) 0.6368(5) 0.1015(19) Uani 1 1 d D . . . .
H53 H 0.4581 0.2238 0.6399 0.122 Uiso 1 1 calc R . . . .
C39 C 0.0910(5) 0.0918(5) 0.5860(5) 0.0996(19) Uani 1 1 d . . . . .
H39 H 0.1111 0.1039 0.5274 0.119 Uiso 1 1 calc R . . . .
C43 C 0.0291(6) 0.0371(5) 0.6263(5) 0.117(2) Uani 1 1 d . . . . .
H43 H 0.0064 0.0134 0.5956 0.140 Uiso 1 1 calc R . . . .
C54 C -0.0105(5) 0.4171(4) 0.6627(6) 0.118(4) Uani 0.604(9) 1 d . U P C 5
H54 H -0.0719 0.4292 0.7020 0.141 Uiso 0.604(9) 1 calc R . P C 5
C48 C 0.0402(5) 0.3281(4) 0.6515(6) 0.103(4) Uani 0.604(9) 1 d G U P C 5
H48 H 0.0134 0.2794 0.6830 0.124 Uiso 0.604(9) 1 calc R . P C 5
C59 C 0.1301(5) 0.3104(3) 0.5941(5) 0.147(10) Uani 0.604(9) 1 d G . P C 5
C49 C 0.1693(4) 0.3816(3) 0.5480(4) 0.063(2) Uani 0.604(9) 1 d G U P C 5
H49 H 0.2307 0.3695 0.5088 0.075 Uiso 0.604(9) 1 calc R . P C 5
C55 C 0.1186(4) 0.4706(3) 0.5593(4) 0.074(2) Uani 0.604(9) 1 d G U P C 5
H55 H 0.1454 0.5194 0.5277 0.089 Uiso 0.604(9) 1 calc R . P C 5
C58 C 0.0287(5) 0.4884(3) 0.6166(5) 0.092(4) Uani 0.604(9) 1 d G U P C 5
H58 H -0.0059 0.5492 0.6243 0.110 Uiso 0.604(9) 1 calc R . P C 5
C22A C 0.1372(10) 0.6388(11) 0.1487(10) 0.056(5) Uani 0.269(10) 1 d . . P A 2
H22A H 0.0967 0.5996 0.1715 0.067 Uiso 0.269(10) 1 calc R . P A 2
C23A C 0.2569(13) 0.7543(12) 0.0782(12) 0.054(5) Uani 0.269(10) 1 d . . P A 2
C24A C 0.120(2) 0.7141(19) 0.1842(18) 0.066(7) Uani 0.269(10) 1 d . U P A 2
H24A H 0.0719 0.7233 0.2345 0.079 Uiso 0.269(10) 1 calc R . P A 2
C25A C 0.3196(14) 0.8160(13) 0.0508(12) 0.045(5) Uani 0.269(10) 1 d . . P A 2
H25A H 0.3800 0.7905 0.0114 0.068 Uiso 0.269(10) 1 calc GR . P A 2
H25B H 0.3342 0.8217 0.0987 0.068 Uiso 0.269(10) 1 calc GR . P A 2
H25C H 0.2858 0.8765 0.0242 0.068 Uiso 0.269(10) 1 calc GR . P A 2
C26A C 0.2140(9) 0.6248(13) 0.0804(9) 0.032(4) Uani 0.269(10) 1 d . U P A 2
H26A H 0.2278 0.5721 0.0589 0.039 Uiso 0.269(10) 1 calc R . P A 2
C27A C 0.276(2) 0.6838(17) 0.0384(16) 0.039(6) Uani 0.269(10) 1 d . U P A 2
C28A C 0.1756(17) 0.774(2) 0.1443(18) 0.064(6) Uani 0.269(10) 1 d . U P A 2
H28A H 0.1578 0.8297 0.1623 0.076 Uiso 0.269(10) 1 calc R . P A 2
C35 C 0.3204(4) 0.3927(4) 0.2045(5) 0.0664(19) Uani 0.775(11) 1 d . . P B 3
H35A H 0.3405 0.4197 0.1458 0.100 Uiso 0.775(11) 1 calc GR . P B 3
H35B H 0.2495 0.4108 0.2237 0.100 Uiso 0.775(11) 1 calc GR . P B 3
H35C H 0.3451 0.3260 0.2122 0.100 Uiso 0.775(11) 1 calc GR . P B 3
C29A C 0.523(2) 0.4765(18) 0.2898(15) 0.075(8) Uani 0.225(11) 1 d . . P B 4
H29A H 0.5791 0.4226 0.2825 0.113 Uiso 0.225(11) 1 calc GR . P B 4
H29B H 0.5127 0.4940 0.3418 0.113 Uiso 0.225(11) 1 calc GR . P B 4
H29C H 0.5339 0.5272 0.2437 0.113 Uiso 0.225(11) 1 calc GR . P B 4
C30A C 0.4365(13) 0.4272(16) 0.2273(11) 0.040(9) Uani 0.225(11) 1 d . U P B 4
C31A C 0.3522(15) 0.4098(16) 0.2320(12) 0.051(8) Uani 0.225(11) 1 d G U P B 4
H31A H 0.3483 0.3897 0.1879 0.062 Uiso 0.225(11) 1 calc R . P B 4
C32A C 0.2737(13) 0.4219(16) 0.3012(14) 0.100(9) Uani 0.225(11) 1 d G U P B 4
H32A H 0.2161 0.4101 0.3043 0.120 Uiso 0.225(11) 1 calc R . P B 4
C33A C 0.2795(15) 0.4514(19) 0.3657(12) 0.094(11) Uani 0.225(11) 1 d G U P B 4
H33D H 0.2258 0.4597 0.4129 0.113 Uiso 0.225(11) 1 calc R . P B 4
C34A C 0.3637(18) 0.4687(17) 0.3610(11) 0.095(17) Uani 0.225(11) 1 d G U P B 4
H34A H 0.3676 0.4888 0.4051 0.114 Uiso 0.225(11) 1 calc R . P B 4
C35A C 0.4422(14) 0.4566(14) 0.2919(12) 0.060(7) Uani 0.225(11) 1 d G U P B 4
C37A C 0.1096(16) 0.3228(11) 0.6785(8) 0.118(7) Uani 0.396(9) 1 d D . P C 6
H37A H 0.1344 0.2725 0.7179 0.142 Uiso 0.396(9) 1 calc R . P C 6
C41A C 0.0593(16) 0.4022(9) 0.7078(10) 0.124(9) Uani 0.396(9) 1 d D . P C 6
H41A H 0.0534 0.4075 0.7619 0.149 Uiso 0.396(9) 1 calc R . P C 6
C38A C 0.0905(19) 0.3802(12) 0.5514(13) 0.135(8) Uani 0.396(9) 1 d D U P C 6
H38A H 0.1048 0.3778 0.4949 0.163 Uiso 0.396(9) 1 calc R . P C 6
C39A C 0.031(2) 0.4611(17) 0.5760(15) 0.162(10) Uani 0.396(9) 1 d D U P C 6
H39A H -0.0014 0.5088 0.5393 0.194 Uiso 0.396(9) 1 calc R . P C 6
C36A C 0.1303(5) 0.3032(5) 0.6020(5) 0.025(2) Uani 0.396(9) 1 d D U P C 6
C40A C 0.0190(18) 0.4723(15) 0.6537(13) 0.109(6) Uani 0.396(9) 1 d D U P C 6
H40A H -0.0178 0.5295 0.6695 0.131 Uiso 0.396(9) 1 calc R . P C 6


_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
Cr01 N2 2.025(3) . ?
Cr01 N3 2.119(3) . ?
Cr01 N1 2.034(3) 2_665 ?
Cr01 N6 2.142(3) . ?
Cr01 N4 2.112(3) . ?
Cr01 N5 2.070(3) . ?
N2 C3 1.333(5) . ?
N2 C24 1.418(8) . ?
N2 C30A 1.523(14) . ?
N3 C16 1.486(5) . ?
N3 C10 1.486(5) . ?
N3 C4 1.500(4) . ?
N1 Cr01 2.033(3) 2_665 ?
N1 C2 1.337(4) . ?
N1 C22 1.457(10) . ?
N1 C27A 1.35(3) . ?
N6 C17 1.353(5) . ?
N6 C21 1.346(5) . ?
N4 C15 1.342(4) . ?
N4 C11 1.357(4) . ?
N5 C5 1.344(4) . ?
N5 C9 1.337(4) . ?
C2 C3 1.475(5) 2_665 ?
C2 C1 1.398(5) . ?
C3 C2 1.475(5) 2_665 ?
C3 C1 1.406(4) . ?
C1 H1 0.9500 . ?
C00B C00G 1.405(5) . ?
C00B C00I 1.385(6) . ?
C00B B01N 1.659(5) . ?
C00C C00E 1.405(5) . ?
C00C C00R 1.372(6) . ?
C00C B01N 1.654(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.372(5) . ?
C00E H00E 0.9500 . ?
C00E C00O 1.398(5) . ?
C00F H00F 0.9500 . ?
C00F C00I 1.398(5) . ?
C00F C00S 1.395(6) . ?
C00G H00G 0.9500 . ?
C00G C00U 1.393(5) . ?
C5 C4 1.496(5) . ?
C5 C6 1.394(5) . ?
C00I H00I 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.381(5) . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.384(5) . ?
C00K C017 1.395(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.488(6) . ?
C00M C00W 1.401(5) . ?
C00M C01A 1.387(6) . ?
C00M B01N 1.644(5) . ?
C00N H00N 0.9500 . ?
C00N C014 1.392(5) . ?
C00N C017 1.408(5) . ?
C00O H00O 0.9500 . ?
C00O C015 1.364(6) . ?
C11 C10 1.492(5) . ?
C11 C12 1.377(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C01D 1.401(6) . ?
C00R H00R 0.9500 . ?
C00R C01F 1.392(6) . ?
C00S H00S 0.9500 . ?
C00S C00U 1.363(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.389(5) . ?
C00U H00U 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.389(5) . ?
C17 C18 1.368(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C01C 1.361(7) . ?
C22 C29 1.398(12) . ?
C22 C31 1.376(12) . ?
C14 H14 0.9500 . ?
C14 C13 1.383(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C12 1.382(5) . ?
C014 H014 0.9500 . ?
C014 C01D 1.364(6) . ?
C015 H015 0.9500 . ?
C015 C01F 1.392(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.369(5) . ?
C017 B01N 1.645(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.351(7) . ?
C12 H12 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01E 1.388(6) . ?
C6 H6 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01E 1.391(7) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.383(7) . ?
C36 C38 1.392(7) . ?
C41 C44 1.389(6) . ?
C41 C45 1.398(7) . ?
C41 B02B 1.632(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(8) . ?
C42 C46 1.385(6) . ?
C42 C47 1.386(6) . ?
C42 B02B 1.639(7) . ?
C37 B02B 1.657(7) . ?
C37 C39 1.408(8) . ?
C38 H38 0.9500 . ?
C38 C40 1.353(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.355(13) . ?
C23 C28 1.394(11) . ?
C24 C25 1.417(12) . ?
C25 C26 1.372(13) . ?
C25 C35 1.503(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.349(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(14) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C34 1.381(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(12) . ?
C30 C32 1.340(13) . ?
C44 H44 0.9500 . ?
C44 C50 1.363(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(7) . ?
C31 C33 1.500(9) . ?
C32 H32 0.9500 . ?
C32 C34 1.396(11) . ?
C57 H57 0.9500 . ?
C57 C52 1.350(7) . ?
C57 C53 1.363(7) . ?
C40 H40 0.9500 . ?
C40 C43 1.400(10) . ?
C51 H51 0.9500 . ?
C51 C56 1.358(8) . ?
C51 C45 1.372(8) . ?
C56 H56 0.9500 . ?
C56 C50 1.346(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C50 H50 0.9500 . ?
C19 H19 0.9500 . ?
C46 H46 0.9500 . ?
C46 C52 1.385(6) . ?
C47 H47 0.9500 . ?
C47 C53 1.383(7) . ?
C45 H45 0.9500 . ?
C52 H52 0.9500 . ?
C34 H34 0.9500 . ?
B02B C59 1.711(6) . ?
B02B C36A 1.653(8) . ?
C53 H53 0.9500 . ?
C39 H39 0.9500 . ?
C39 C43 1.394(9) . ?
C43 H43 0.9500 . ?
C54 H54 0.9500 . ?
C54 C48 1.3900 . ?
C54 C58 1.3900 . ?
C48 H48 0.9500 . ?
C48 C59 1.3900 . ?
C59 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C58 1.3900 . ?
C58 H58 0.9500 . ?
C22A H22A 0.9500 . ?
C22A C24A 1.42(3) . ?
C22A C26A 1.37(2) . ?
C23A C25A 1.49(2) . ?
C23A C27A 1.39(3) . ?
C23A C28A 1.39(3) . ?
C24A H24A 0.9500 . ?
C24A C28A 1.38(4) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.44(3) . ?
C28A H28A 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29A C35A 1.37(4) . ?
C30A C31A 1.3900 . ?
C30A C35A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C33A H33D 0.9500 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C41A 1.371(13) . ?
C37A C36A 1.375(12) . ?
C41A H41A 0.9500 . ?
C41A C40A 1.350(14) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.379(14) . ?
C38A C36A 1.368(13) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.372(14) . ?
C40A H40A 0.9500 . ?

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 Cr01 N3 170.23(11) . . ?
N2 Cr01 N1 79.31(11) . 2_665 ?
N2 Cr01 N6 97.24(12) . . ?
N2 Cr01 N4 94.81(10) . . ?
N2 Cr01 N5 107.48(10) . . ?
N3 Cr01 N6 79.59(12) . . ?
N1 Cr01 N3 105.49(12) 2_665 . ?
N1 Cr01 N6 168.89(11) 2_665 . ?
N1 Cr01 N4 85.82(11) 2_665 . ?
N1 Cr01 N5 89.41(11) 2_665 . ?
N4 Cr01 N3 77.27(10) . . ?
N4 Cr01 N6 105.07(12) . . ?
N5 Cr01 N3 81.32(10) . . ?
N5 Cr01 N6 81.52(12) . . ?
N5 Cr01 N4 155.92(11) . . ?
C3 N2 Cr01 115.0(2) . . ?
C3 N2 C24 119.0(4) . . ?
C3 N2 C30A 113.5(9) . . ?
C24 N2 Cr01 125.1(4) . . ?
C30A N2 Cr01 131.4(9) . . ?
C16 N3 Cr01 107.2(2) . . ?
C16 N3 C10 107.0(3) . . ?
C16 N3 C4 112.8(3) . . ?
C10 N3 Cr01 108.3(2) . . ?
C10 N3 C4 111.7(3) . . ?
C4 N3 Cr01 109.65(19) . . ?
C2 N1 Cr01 115.1(2) . 2_665 ?
C2 N1 C22 117.2(4) . . ?
C2 N1 C27A 117.7(11) . . ?
C22 N1 Cr01 127.7(4) . 2_665 ?
C27A N1 Cr01 123.1(10) . 2_665 ?
C17 N6 Cr01 113.6(3) . . ?
C21 N6 Cr01 128.0(3) . . ?
C21 N6 C17 117.5(4) . . ?
C15 N4 Cr01 126.6(2) . . ?
C15 N4 C11 118.1(3) . . ?
C11 N4 Cr01 114.9(2) . . ?
C5 N5 Cr01 115.2(2) . . ?
C9 N5 Cr01 125.5(2) . . ?
C9 N5 C5 119.3(3) . . ?
N1 C2 C3 114.3(3) . 2_665 ?
N1 C2 C1 125.7(3) . . ?
C1 C2 C3 120.0(3) . 2_665 ?
N2 C3 C2 115.0(3) . 2_665 ?
N2 C3 C1 126.0(3) . . ?
C1 C3 C2 119.0(3) . 2_665 ?
C2 C1 C3 121.0(3) . . ?
C2 C1 H1 119.5 . . ?
C3 C1 H1 119.5 . . ?
C00G C00B B01N 118.9(3) . . ?
C00I C00B C00G 115.4(3) . . ?
C00I C00B B01N 125.4(3) . . ?
C00E C00C B01N 118.4(3) . . ?
C00R C00C C00E 115.0(3) . . ?
C00R C00C B01N 126.5(3) . . ?
N4 C15 H15 118.7 . . ?
N4 C15 C14 122.6(3) . . ?
C14 C15 H15 118.7 . . ?
C00C C00E H00E 118.6 . . ?
C00O C00E C00C 122.8(4) . . ?
C00O C00E H00E 118.6 . . ?
C00I C00F H00F 120.4 . . ?
C00S C00F H00F 120.4 . . ?
C00S C00F C00I 119.3(4) . . ?
C00B C00G H00G 118.7 . . ?
C00U C00G C00B 122.5(4) . . ?
C00U C00G H00G 118.7 . . ?
N5 C5 C4 117.8(3) . . ?
N5 C5 C6 121.3(3) . . ?
C6 C5 C4 120.6(3) . . ?
C00B C00I C00F 123.0(3) . . ?
C00B C00I H00I 118.5 . . ?
C00F C00I H00I 118.5 . . ?
N5 C9 H9 118.7 . . ?
N5 C9 C8 122.6(3) . . ?
C8 C9 H9 118.7 . . ?
C00Q C00K H00K 118.1 . . ?
C00Q C00K C017 123.8(3) . . ?
C017 C00K H00K 118.1 . . ?
N3 C16 H16A 109.2 . . ?
N3 C16 H16B 109.2 . . ?
N3 C16 C17 112.0(3) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C00W C00M B01N 122.4(3) . . ?
C01A C00M C00W 115.6(3) . . ?
C01A C00M B01N 121.9(3) . . ?
C014 C00N H00N 119.0 . . ?
C014 C00N C017 121.9(4) . . ?
C017 C00N H00N 119.0 . . ?
C00E C00O H00O 120.2 . . ?
C015 C00O C00E 119.6(3) . . ?
C015 C00O H00O 120.2 . . ?
N4 C11 C10 115.5(3) . . ?
N4 C11 C12 121.9(3) . . ?
C12 C11 C10 122.4(3) . . ?
C00K C00Q H00Q 120.3 . . ?
C00K C00Q C01D 119.5(4) . . ?
C01D C00Q H00Q 120.3 . . ?
C00C C00R H00R 118.1 . . ?
C00C C00R C01F 123.7(4) . . ?
C01F C00R H00R 118.1 . . ?
C00F C00S H00S 120.2 . . ?
C00U C00S C00F 119.5(4) . . ?
C00U C00S H00S 120.2 . . ?
C9 C8 H8 121.1 . . ?
C9 C8 C7 117.7(3) . . ?
C7 C8 H8 121.1 . . ?
C00G C00U H00U 119.9 . . ?
C00S C00U C00G 120.2(4) . . ?
C00S C00U H00U 119.9 . . ?
N3 C10 C11 108.5(3) . . ?
N3 C10 H10A 110.0 . . ?
N3 C10 H10B 110.0 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C00M C00W H00W 119.0 . . ?
C00Y C00W C00M 121.9(4) . . ?
C00Y C00W H00W 119.0 . . ?
N6 C17 C16 115.3(4) . . ?
N6 C17 C18 122.0(4) . . ?
C18 C17 C16 122.7(4) . . ?
C00W C00Y H00Y 119.5 . . ?
C01C C00Y C00W 120.9(4) . . ?
C01C C00Y H00Y 119.6 . . ?
C29 C22 N1 117.0(8) . . ?
C31 C22 N1 122.5(7) . . ?
C31 C22 C29 120.5(8) . . ?
C15 C14 H14 120.5 . . ?
C15 C14 C13 119.1(3) . . ?
C13 C14 H14 120.5 . . ?
N3 C4 H4A 109.2 . . ?
N3 C4 H4B 109.1 . . ?
C5 C4 N3 112.3(3) . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C14 C13 H13 120.5 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13 120.5 . . ?
C00N C014 H014 119.3 . . ?
C01D C014 C00N 121.4(3) . . ?
C01D C014 H014 119.3 . . ?
C00O C015 H015 120.2 . . ?
C00O C015 C01F 119.5(4) . . ?
C01F C015 H015 120.2 . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C00K C017 C00N 114.8(3) . . ?
C00K C017 B01N 119.7(3) . . ?
C00N C017 B01N 125.4(3) . . ?
N6 C21 H21 118.3 . . ?
N6 C21 C20 123.3(4) . . ?
C20 C21 H21 118.3 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C00M C01A H01A 118.5 . . ?
C00M C01A C01E 122.9(4) . . ?
C01E C01A H01A 118.5 . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 H6 120.7 . . ?
C00Y C01C H01C 120.5 . . ?
C00Y C01C C01E 119.0(4) . . ?
C01E C01C H01C 120.5 . . ?
C00Q C01D H01D 120.8 . . ?
C014 C01D C00Q 118.5(4) . . ?
C014 C01D H01D 120.8 . . ?
C01A C01E C01C 119.5(4) . . ?
C01A C01E H01E 120.2 . . ?
C01C C01E H01E 120.2 . . ?
C00R C01F C015 119.2(4) . . ?
C00R C01F H01F 120.4 . . ?
C015 C01F H01F 120.4 . . ?
C37 C36 H36 118.4 . . ?
C37 C36 C38 123.2(5) . . ?
C38 C36 H36 118.4 . . ?
C44 C41 C45 112.8(4) . . ?
C44 C41 B02B 124.5(4) . . ?
C45 C41 B02B 122.5(4) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C46 C42 C47 112.9(4) . . ?
C46 C42 B02B 121.6(4) . . ?
C47 C42 B02B 125.3(4) . . ?
C36 C37 B02B 122.8(4) . . ?
C36 C37 C39 115.1(5) . . ?
C39 C37 B02B 122.1(5) . . ?
C36 C38 H38 119.9 . . ?
C40 C38 C36 120.2(6) . . ?
C40 C38 H38 119.9 . . ?
C00C B01N C00B 105.3(3) . . ?
C00M B01N C00B 110.9(3) . . ?
C00M B01N C00C 110.2(3) . . ?
C00M B01N C017 104.9(3) . . ?
C017 B01N C00B 113.1(3) . . ?
C017 B01N C00C 112.6(3) . . ?
C24 C23 H23 119.3 . . ?
C24 C23 C28 121.4(8) . . ?
C28 C23 H23 119.3 . . ?
C23 C24 N2 119.5(9) . . ?
C23 C24 C25 120.3(8) . . ?
C25 C24 N2 120.1(9) . . ?
C24 C25 C35 122.1(8) . . ?
C26 C25 C24 117.7(9) . . ?
C26 C25 C35 120.2(7) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.1(9) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.9(10) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 117.6(8) . . ?
C23 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C22 C29 H29 119.5 . . ?
C34 C29 C22 120.9(9) . . ?
C34 C29 H29 119.5 . . ?
C31 C30 H30 118.5 . . ?
C32 C30 H30 118.5 . . ?
C32 C30 C31 123.1(10) . . ?
C41 C44 H44 118.3 . . ?
C50 C44 C41 123.4(5) . . ?
C50 C44 H44 118.3 . . ?
C21 C20 H20 120.5 . . ?
C21 C20 C19 119.0(5) . . ?
C19 C20 H20 120.5 . . ?
C22 C31 C30 117.1(8) . . ?
C22 C31 C33 123.4(7) . . ?
C30 C31 C33 119.5(7) . . ?
C30 C32 H32 119.9 . . ?
C30 C32 C34 120.2(9) . . ?
C34 C32 H32 119.9 . . ?
C52 C57 H57 121.0 . . ?
C52 C57 C53 118.0(5) . . ?
C53 C57 H57 121.0 . . ?
C38 C40 H40 120.1 . . ?
C38 C40 C43 119.7(5) . . ?
C43 C40 H40 120.1 . . ?
C56 C51 H51 119.8 . . ?
C56 C51 C45 120.3(5) . . ?
C45 C51 H51 119.8 . . ?
C51 C56 H56 121.0 . . ?
C50 C56 C51 118.0(5) . . ?
C50 C56 H56 121.0 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C44 C50 H50 119.2 . . ?
C56 C50 C44 121.7(5) . . ?
C56 C50 H50 119.2 . . ?
C18 C19 C20 118.2(5) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C42 C46 H46 117.7 . . ?
C42 C46 C52 124.5(5) . . ?
C52 C46 H46 117.7 . . ?
C42 C47 H47 118.3 . . ?
C53 C47 C42 123.3(5) . . ?
C53 C47 H47 118.3 . . ?
C41 C45 H45 118.1 . . ?
C51 C45 C41 123.7(5) . . ?
C51 C45 H45 118.1 . . ?
C57 C52 C46 120.2(5) . . ?
C57 C52 H52 119.9 . . ?
C46 C52 H52 119.9 . . ?
C29 C34 C32 118.2(7) . . ?
C29 C34 H34 120.9 . . ?
C32 C34 H34 120.9 . . ?
C41 B02B C42 109.5(4) . . ?
C41 B02B C37 108.8(4) . . ?
C41 B02B C59 105.9(5) . . ?
C41 B02B C36A 110.7(5) . . ?
C42 B02B C37 109.3(4) . . ?
C42 B02B C59 111.2(5) . . ?
C42 B02B C36A 109.3(4) . . ?
C37 B02B C59 112.1(4) . . ?
C36A B02B C37 109.3(4) . . ?
C57 C53 C47 121.1(5) . . ?
C57 C53 H53 119.4 . . ?
C47 C53 H53 119.4 . . ?
C37 C39 H39 118.8 . . ?
C43 C39 C37 122.5(7) . . ?
C43 C39 H39 118.8 . . ?
C40 C43 H43 120.5 . . ?
C39 C43 C40 119.0(6) . . ?
C39 C43 H43 120.5 . . ?
C48 C54 H54 120.0 . . ?
C48 C54 C58 120.0 . . ?
C58 C54 H54 120.0 . . ?
C54 C48 H48 120.0 . . ?
C54 C48 C59 120.0 . . ?
C59 C48 H48 120.0 . . ?
C48 C59 B02B 119.9(4) . . ?
C48 C59 C49 120.0 . . ?
C49 C59 B02B 120.1(4) . . ?
C59 C49 H49 120.0 . . ?
C55 C49 C59 120.0 . . ?
C55 C49 H49 120.0 . . ?
C49 C55 H55 120.0 . . ?
C58 C55 C49 120.0 . . ?
C58 C55 H55 120.0 . . ?
C54 C58 H58 120.0 . . ?
C55 C58 C54 120.0 . . ?
C55 C58 H58 120.0 . . ?
C24A C22A H22A 121.2 . . ?
C26A C22A H22A 121.2 . . ?
C26A C22A C24A 117.5(18) . . ?
C27A C23A C25A 122.3(18) . . ?
C27A C23A C28A 122(2) . . ?
C28A C23A C25A 116(2) . . ?
C22A C24A H24A 120.6 . . ?
C28A C24A C22A 119(3) . . ?
C28A C24A H24A 120.6 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C22A C26A H26A 117.4 . . ?
C22A C26A C27A 125.2(19) . . ?
C27A C26A H26A 117.4 . . ?
N1 C27A C23A 124(2) . . ?
N1 C27A C26A 120.7(18) . . ?
C23A C27A C26A 114(2) . . ?
C23A C28A H28A 119.2 . . ?
C24A C28A C23A 122(3) . . ?
C24A C28A H28A 119.2 . . ?
C25 C35 H35A 109.5 . . ?
C25 C35 H35B 109.5 . . ?
C25 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C35A C29A H29A 109.5 . . ?
C35A C29A H29B 109.5 . . ?
C35A C29A H29C 109.5 . . ?
C31A C30A N2 114.3(12) . . ?
C31A C30A C35A 120.0 . . ?
C35A C30A N2 125.3(13) . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33D 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33D 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C29A C35A C30A 122.5(16) . . ?
C29A C35A C34A 117.5(16) . . ?
C34A C35A C30A 120.0 . . ?
C41A C37A H37A 114.4 . . ?
C41A C37A C36A 131.2(16) . . ?
C36A C37A H37A 114.4 . . ?
C37A C41A H41A 122.7 . . ?
C40A C41A C37A 114.7(18) . . ?
C40A C41A H41A 122.7 . . ?
C39A C38A H38A 117.5 . . ?
C36A C38A H38A 117.5 . . ?
C36A C38A C39A 125(2) . . ?
C38A C39A H39A 120.2 . . ?
C40A C39A C38A 120(2) . . ?
C40A C39A H39A 120.2 . . ?
C37A C36A B02B 122.9(9) . . ?
C38A C36A B02B 128.1(11) . . ?
C38A C36A C37A 108.9(13) . . ?
C41A C40A C39A 120(2) . . ?
C41A C40A H40A 119.9 . . ?
C39A C40A H40A 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27A_b N1 C2 C1 -17.9(11) . . . . ?
Cr01 N2 C3 C2 9.8(3) . . . 2_665 ?
Cr01 N2 C3 C1 -171.0(2) . . . . ?
Cr01 N2 C24 C23 57.7(9) . . . . ?
Cr01 N2 C24 C25 -120.0(6) . . . . ?
Cr01 N2 C30A C31A -107.8(11) . . . . ?
Cr01 N2 C30A C35A 65(2) . . . . ?
Cr01 N3 C16 C17 38.4(3) . . . . ?
Cr01 N3 C10 C11 42.1(3) . . . . ?
Cr01 N3 C4 C5 -20.9(4) . . . . ?
Cr01 N1 C2 C3 5.8(3) 2_665 . . 2_665 ?
Cr01 N1 C2 C1 -175.7(2) 2_665 . . . ?
Cr01 N1 C22 C29 -76.1(7) 2_665 . . . ?
Cr01 N1 C22 C31 102.8(7) 2_665 . . . ?
Cr01 N1 C27A C23A -97(2) 2_665 . . . ?
Cr01 N1 C27A C26A 95.9(19) 2_665 . . . ?
Cr01 N6 C17 C16 9.8(4) . . . . ?
Cr01 N6 C17 C18 -172.9(3) . . . . ?
Cr01 N6 C21 C20 171.8(3) . . . . ?
Cr01 N4 C15 C14 -174.9(3) . . . . ?
Cr01 N4 C11 C10 1.9(4) . . . . ?
Cr01 N4 C11 C12 177.4(3) . . . . ?
Cr01 N5 C5 C4 -5.2(5) . . . . ?
Cr01 N5 C5 C6 -179.6(3) . . . . ?
Cr01 N5 C9 C8 178.0(3) . . . . ?
N2 C3 C1 C2 -175.8(3) . . . . ?
N2 C24 C25 C26 178.9(8) . . . . ?
N2 C24 C25 C35 1.1(10) . . . . ?
N2 C30A C31A C32A 172.9(19) . . . . ?
N2 C30A C35A C29A 9(3) . . . . ?
N2 C30A C35A C34A -172(2) . . . . ?
N3 C16 C17 N6 -33.0(4) . . . . ?
N3 C16 C17 C18 149.8(4) . . . . ?
N1 C2 C1 C3 178.3(3) . . . . ?
N1 C22 C29 C34 179.5(5) . . . . ?
N1 C22 C31 C30 -179.7(6) . . . . ?
N1 C22 C31 C33 2.1(11) . . . . ?
N6 C17 C18 C19 -0.3(7) . . . . ?
N6 C21 C20 C19 -0.6(7) . . . . ?
N4 C15 C14 C13 -0.6(6) . . . . ?
N4 C11 C10 N3 -29.5(5) . . . . ?
N4 C11 C12 C13 -2.8(6) . . . . ?
N5 C5 C4 N3 17.9(5) . . . . ?
N5 C5 C6 C7 1.3(6) . . . . ?
N5 C9 C8 C7 1.6(6) . . . . ?
C2 N1 C22 C29 103.1(7) . . . . ?
C2 N1 C22 C31 -78.0(8) . . . . ?
C2 N1 C27A C23A 107(2) . . . . ?
C2 N1 C27A C26A -60(2) . . . . ?
C2 C3 C1 C2 3.3(4) 2_665 . . . ?
C3 N2 C24 C23 -111.1(7) . . . . ?
C3 N2 C24 C25 71.2(7) . . . . ?
C3 N2 C30A C31A 69.6(11) . . . . ?
C3 N2 C30A C35A -118.0(14) . . . . ?
C3 C2 C1 C3 -3.3(4) 2_665 . . . ?
C00B C00G C00U C00S -0.7(5) . . . . ?
C00C C00E C00O C015 0.3(5) . . . . ?
C00C C00R C01F C015 0.1(5) . . . . ?
C15 N4 C11 C10 -171.4(3) . . . . ?
C15 N4 C11 C12 4.2(6) . . . . ?
C15 C14 C13 C12 2.0(6) . . . . ?
C00E C00C C00R C01F -0.2(5) . . . . ?
C00E C00C B01N C00B -48.5(4) . . . . ?
C00E C00C B01N C00M 71.1(4) . . . . ?
C00E C00C B01N C017 -172.2(3) . . . . ?
C00E C00O C015 C01F -0.4(5) . . . . ?
C00F C00S C00U C00G -0.6(5) . . . . ?
C00G C00B C00I C00F -1.8(5) . . . . ?
C00G C00B B01N C00C -69.6(4) . . . . ?
C00G C00B B01N C00M 171.2(3) . . . . ?
C00G C00B B01N C017 53.8(4) . . . . ?
C5 N5 C9 C8 -1.3(6) . . . . ?
C00I C00B C00G C00U 1.9(5) . . . . ?
C00I C00B B01N C00C 105.2(4) . . . . ?
C00I C00B B01N C00M -13.9(4) . . . . ?
C00I C00B B01N C017 -131.4(3) . . . . ?
C00I C00F C00S C00U 0.7(5) . . . . ?
C9 N5 C5 C4 174.2(4) . . . . ?
C9 N5 C5 C6 -0.2(6) . . . . ?
C9 C8 C7 C6 -0.5(6) . . . . ?
C00K C00Q C01D C014 0.4(6) . . . . ?
C00K C017 B01N C00B -179.0(3) . . . . ?
C00K C017 B01N C00C -59.7(4) . . . . ?
C00K C017 B01N C00M 60.1(4) . . . . ?
C16 N3 C10 C11 -73.1(3) . . . . ?
C16 N3 C4 C5 98.5(4) . . . . ?
C16 C17 C18 C19 176.7(5) . . . . ?
C00M C00W C00Y C01C 1.5(6) . . . . ?
C00M C01A C01E C01C 2.0(6) . . . . ?
C00N C014 C01D C00Q -1.7(6) . . . . ?
C00N C017 B01N C00B 4.0(5) . . . . ?
C00N C017 B01N C00C 123.3(4) . . . . ?
C00N C017 B01N C00M -116.9(4) . . . . ?
C00O C015 C01F C00R 0.2(5) . . . . ?
C11 N4 C15 C14 -2.5(6) . . . . ?
C00Q C00K C017 C00N -2.3(5) . . . . ?
C00Q C00K C017 B01N -179.6(3) . . . . ?
C00R C00C C00E C00O 0.0(4) . . . . ?
C00R C00C B01N C00B 130.9(3) . . . . ?
C00R C00C B01N C00M -109.5(4) . . . . ?
C00R C00C B01N C017 7.2(4) . . . . ?
C00S C00F C00I C00B 0.6(5) . . . . ?
C8 C7 C6 C5 -0.9(6) . . . . ?
C10 N3 C16 C17 154.3(3) . . . . ?
C10 N3 C4 C5 -140.9(3) . . . . ?
C10 C11 C12 C13 172.5(4) . . . . ?
C00W C00M C01A C01E -2.0(6) . . . . ?
C00W C00M B01N C00B 134.3(3) . . . . ?
C00W C00M B01N C00C 18.2(5) . . . . ?
C00W C00M B01N C017 -103.2(4) . . . . ?
C00W C00Y C01C C01E -1.6(6) . . . . ?
C17 N6 C21 C20 3.2(6) . . . . ?
C17 C18 C19 C20 2.9(8) . . . . ?
C00Y C01C C01E C01A -0.1(6) . . . . ?
C22 N1 C2 C3 -173.4(5) . . . 2_665 ?
C22 N1 C2 C1 5.0(6) . . . . ?
C22 N1 C27A C23A 13(2) . . . . ?
C22 N1 C27A C26A -154(5) . . . . ?
C22 C29 C34 C32 0.7(9) . . . . ?
C14 C13 C12 C11 -0.4(6) . . . . ?
C4 N3 C16 C17 -82.5(3) . . . . ?
C4 N3 C10 C11 162.9(3) . . . . ?
C4 C5 C6 C7 -173.0(4) . . . . ?
C014 C00N C017 C00K 0.8(5) . . . . ?
C014 C00N C017 B01N 177.9(3) . . . . ?
C017 C00K C00Q C01D 1.7(6) . . . . ?
C017 C00N C014 C01D 1.1(6) . . . . ?
C21 N6 C17 C16 180.0(3) . . . . ?
C21 N6 C17 C18 -2.8(6) . . . . ?
C21 C20 C19 C18 -2.5(8) . . . . ?
C12 C11 C10 N3 155.0(4) . . . . ?
C01A C00M C00W C00Y 0.3(5) . . . . ?
C01A C00M B01N C00B -49.6(4) . . . . ?
C01A C00M B01N C00C -165.7(3) . . . . ?
C01A C00M B01N C017 72.8(4) . . . . ?
C6 C5 C4 N3 -167.7(4) . . . . ?
C36 C37 B02B C41 171.4(4) . . . . ?
C36 C37 B02B C42 51.9(6) . . . . ?
C36 C37 B02B C59 -71.8(6) . . . . ?
C36 C37 B02B C36A -67.7(6) . . . . ?
C36 C37 C39 C43 5.3(9) . . . . ?
C36 C38 C40 C43 2.3(8) . . . . ?
C41 C44 C50 C56 2.9(9) . . . . ?
C41 B02B C59 C48 128.4(5) . . . . ?
C41 B02B C59 C49 -51.6(7) . . . . ?
C41 B02B C36A C37A -169.7(13) . . . . ?
C41 B02B C36A C38A 11.6(17) . . . . ?
C42 C46 C52 C57 2.0(10) . . . . ?
C42 C47 C53 C57 0.2(11) . . . . ?
C42 B02B C59 C48 -112.7(5) . . . . ?
C42 B02B C59 C49 67.3(7) . . . . ?
C42 B02B C36A C37A -49.0(14) . . . . ?
C42 B02B C36A C38A 132.3(17) . . . . ?
C37 C36 C38 C40 2.1(7) . . . . ?
C37 B02B C59 C48 9.9(7) . . . . ?
C37 B02B C59 C49 -170.0(5) . . . . ?
C37 B02B C36A C37A 70.6(14) . . . . ?
C37 B02B C36A C38A -108.2(17) . . . . ?
C37 C39 C43 C40 -1.3(11) . . . . ?
C38 C36 C37 B02B 175.1(4) . . . . ?
C38 C36 C37 C39 -5.8(7) . . . . ?
C38 C40 C43 C39 -2.7(10) . . . . ?
B01N C00B C00G C00U 177.2(3) . . . . ?
B01N C00B C00I C00F -176.8(3) . . . . ?
B01N C00C C00E C00O 179.5(3) . . . . ?
B01N C00C C00R C01F -179.7(3) . . . . ?
B01N C00M C00W C00Y 176.6(3) . . . . ?
B01N C00M C01A C01E -178.4(4) . . . . ?
C23 C24 C25 C26 1.2(10) . . . . ?
C23 C24 C25 C35 -176.6(8) . . . . ?
C24 N2 C3 C2 179.7(6) . . . 2_665 ?
C24 N2 C3 C1 -1.1(7) . . . . ?
C24 N2 C30A C31A -171(6) . . . . ?
C24 N2 C30A C35A 1(4) . . . . ?
C24 C23 C28 C27 -0.3(13) . . . . ?
C24 C25 C26 C27 -2.1(12) . . . . ?
C25 C26 C27 C28 1.7(15) . . . . ?
C26 C27 C28 C23 -0.5(15) . . . . ?
C28 C23 C24 N2 -177.8(7) . . . . ?
C28 C23 C24 C25 -0.1(11) . . . . ?
C29 C22 C31 C30 -0.9(11) . . . . ?
C29 C22 C31 C33 -179.0(6) . . . . ?
C30 C32 C34 C29 -1.7(10) . . . . ?
C44 C41 C45 C51 2.2(8) . . . . ?
C44 C41 B02B C42 26.2(6) . . . . ?
C44 C41 B02B C37 -93.2(5) . . . . ?
C44 C41 B02B C59 146.2(5) . . . . ?
C44 C41 B02B C36A 146.8(5) . . . . ?
C31 C22 C29 C34 0.6(11) . . . . ?
C31 C30 C32 C34 1.4(12) . . . . ?
C32 C30 C31 C22 -0.1(11) . . . . ?
C32 C30 C31 C33 178.1(7) . . . . ?
C51 C56 C50 C44 -3.2(9) . . . . ?
C56 C51 C45 C41 -2.8(10) . . . . ?
C46 C42 C47 C53 -0.2(9) . . . . ?
C46 C42 B02B C41 -80.7(6) . . . . ?
C46 C42 B02B C37 38.4(6) . . . . ?
C46 C42 B02B C59 162.6(5) . . . . ?
C46 C42 B02B C36A 157.9(5) . . . . ?
C47 C42 C46 C52 -0.9(9) . . . . ?
C47 C42 B02B C41 92.5(6) . . . . ?
C47 C42 B02B C37 -148.5(5) . . . . ?
C47 C42 B02B C59 -24.2(7) . . . . ?
C47 C42 B02B C36A -28.9(7) . . . . ?
C45 C41 C44 C50 -2.3(8) . . . . ?
C45 C41 B02B C42 -160.3(5) . . . . ?
C45 C41 B02B C37 80.4(5) . . . . ?
C45 C41 B02B C59 -40.3(6) . . . . ?
C45 C41 B02B C36A -39.7(7) . . . . ?
C45 C51 C56 C50 3.1(9) . . . . ?
C52 C57 C53 C47 0.9(10) . . . . ?
B02B C41 C44 C50 171.8(5) . . . . ?
B02B C41 C45 C51 -172.0(5) . . . . ?
B02B C42 C46 C52 173.1(6) . . . . ?
B02B C42 C47 C53 -173.9(6) . . . . ?
B02B C37 C39 C43 -175.5(6) . . . . ?
B02B C59 C49 C55 180.0(8) . . . . ?
C53 C57 C52 C46 -1.9(10) . . . . ?
C39 C37 B02B C41 -7.7(6) . . . . ?
C39 C37 B02B C42 -127.2(5) . . . . ?
C39 C37 B02B C59 109.1(7) . . . . ?
C39 C37 B02B C36A 113.2(6) . . . . ?
C54 C48 C59 B02B -180.0(8) . . . . ?
C54 C48 C59 C49 0.0 . . . . ?
C48 C54 C58 C55 0.0 . . . . ?
C48 C59 C49 C55 0.0 . . . . ?
C59 B02B C36A C37A -163(6) . . . . ?
C59 B02B C36A C38A 18(5) . . . . ?
C59 C49 C55 C58 0.0 . . . . ?
C49 C55 C58 C54 0.0 . . . . ?
C58 C54 C48 C59 0.0 . . . . ?
C22A C24A C28A C23A -11(4) . . . . ?
C22A C26A C27A N1 174.1(15) . . . . ?
C22A C26A C27A C23A 6(3) . . . . ?
C24A C22A C26A C27A -4(3) . . . . ?
C25A C23A C27A N1 5(3) . . . . ?
C25A C23A C27A C26A 172.6(16) . . . . ?
C25A C23A C28A C24A -169(2) . . . . ?
C26A C22A C24A C28A 6(3) . . . . ?
C27A N1 C2 C3 163.6(11) . . . 2_665 ?
C27A N1 C22 C29 -160(4) . . . . ?
C27A N1 C22 C31 19(3) . . . . ?
C27A C23A C28A C24A 13(4) . . . . ?
C28A C23A C27A N1 -177.7(19) . . . . ?
C28A C23A C27A C26A -10(3) . . . . ?
C35 C25 C26 C27 175.8(9) . . . . ?
C30A N2 C3 C2 -168.0(9) . . . 2_665 ?
C30A N2 C3 C1 11.2(10) . . . . ?
C30A N2 C24 C23 -178(6) . . . . ?
C30A N2 C24 C25 5(5) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C30A C35A C29A -179(2) . . . . ?
C31A C30A C35A C34A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C29A 179(2) . . . . ?
C33A C34A C35A C30A 0.0 . . . . ?
C35A C30A C31A C32A 0.0 . . . . ?
C37A C41A C40A C39A -1(4) . . . . ?
C41A C37A C36A B02B -179(2) . . . . ?
C41A C37A C36A C38A 0(3) . . . . ?
C38A C39A C40A C41A -5(5) . . . . ?
C39A C38A C36A B02B 173(2) . . . . ?
C39A C38A C36A C37A -6(3) . . . . ?
C36A B02B C59 C48 -45(5) . . . . ?
C36A B02B C59 C49 135(5) . . . . ?
C36A C37A C41A C40A 4(4) . . . . ?
C36A C38A C39A C40A 9(5) . . . . ?

_smtbx_masks_special_details     ?
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
_smtbx_masks_void_content
1 -0.162 0.162 0.500 738.0 129.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mmnb
_database_code_depnum_ccdc_archive 'CCDC 1414649'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_audit_creation_date             2015-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H66 Mn2 N12, 2(C32 H12 B F24)'
_chemical_formula_sum            'C134 H90 B2 F48 Mn2 N12'
_chemical_formula_weight         2911.67
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.0589(5)
_cell_length_b                   15.8311(5)
_cell_length_c                   18.4096(6)
_cell_angle_alpha                75.382(2)
_cell_angle_beta                 67.031(2)
_cell_angle_gamma                68.819(2)
_cell_volume                     3736.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9338
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      68.219
_cell_measurement_theta_min      5.721
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0604 before and 0.0370 after correction.
The Ratio of minimum to maximum transmission is 0.7500.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dull brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.517
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.054
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17083
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.080
_diffrn_reflns_theta_min         5.721
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10110
_reflns_number_total             12202
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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 v8.27A (Bruker, 2012)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         12202
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.072
_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)+(0.1169P)²+1.0375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1831
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C22 \\sim C24-C23 \\sim C25-C24 \\sim C23A-C22A \\sim C26-C25 \\sim
C26A-C22A \\sim C27-C26 ~
 C31A-C26A \\sim C31A-C30A \\sim C30A-C24A \\sim C24A-C23A \\sim C27-C22 \\sim
C35A-C32A \\sim C35A-
 C27A \\sim C34A-C27A \\sim C34A-C33A \\sim C32A-C25A \\sim C29-C28 \\sim
C33A-C25A \\sim C30-C29 \\sim C31-
 C30 \\sim C32-C31 \\sim C33-C32 \\sim C33-C28
 with sigma of 0.02
 C34-C26 \\sim C28A-C24A \\sim C35-C33 \\sim C29A-C25A
 with sigma of 0.02
3. Others
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(C24A)=Sof(C25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34D)=Sof(C35A)=Sof(H35D)=1-FVAR(1)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C22A(H22A),
 C23(H23), C24(H24), C26A(H26A), C27(H27), C27A(H27A), C28(H28), C29(H29),
 C30(H30), C30A(H30A), C31(H31), C31A(H31A), C33A(H33A), C34A(H34D), C35A(H35D),
  C013(H013), C37(H37), C39(H39), C41(H41), C45(H45), C47(H47), C52(H52),
 C54(H54), C56(H56), C60(H60), C62(H62), C64(H64)
4.c Idealised Me refined as rotating group:
 C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Mn01 Mn 0.36589(3) 0.71128(3) 0.35941(2) 0.03177(14) Uani 1 1 d . . . . .
N1 N 0.60035(18) 0.43521(15) 0.60824(13) 0.0340(5) Uani 1 1 d . . . . .
N2 N 0.44398(19) 0.68422(15) 0.44176(15) 0.0393(5) Uani 1 1 d . . . . .
N3 N 0.2818(2) 0.74601(17) 0.26610(15) 0.0472(6) Uani 1 1 d . . . . .
N4 N 0.19977(18) 0.72652(15) 0.42738(14) 0.0375(5) Uani 1 1 d . . . . .
N5 N 0.4875(2) 0.69507(17) 0.23822(15) 0.0505(7) Uani 1 1 d . . . . .
N6 N 0.3609(2) 0.86356(16) 0.30683(15) 0.0443(6) Uani 1 1 d . . . . .
C1 C 0.5228(2) 0.56307(18) 0.52741(17) 0.0371(6) Uani 1 1 d . . . . .
H1 H 0.5380 0.6049 0.5464 0.044 Uiso 1 1 calc R . . . .
C3 C 0.47318(19) 0.59643(17) 0.47209(15) 0.0309(5) Uani 1 1 d . . . . .
C2 C 0.55173(19) 0.46999(17) 0.55667(14) 0.0298(5) Uani 1 1 d . . . . .
C4 C 0.5835(3) 0.6847(3) 0.2256(3) 0.0739(12) Uani 1 1 d . . . . .
H4 H 0.6039 0.6780 0.2700 0.089 Uiso 1 1 calc R . . . .
C5 C 0.6551(4) 0.6832(4) 0.1506(4) 0.109(2) Uani 1 1 d . . . . .
H5 H 0.7239 0.6733 0.1438 0.131 Uiso 1 1 calc R . . . .
C6 C 0.6253(6) 0.6963(4) 0.0867(4) 0.134(3) Uani 1 1 d . . . . .
H6 H 0.6726 0.6981 0.0343 0.160 Uiso 1 1 calc R . . . .
C7 C 0.5260(6) 0.7069(4) 0.0985(3) 0.111(2) Uani 1 1 d . . . . .
H7 H 0.5043 0.7154 0.0545 0.133 Uiso 1 1 calc R . . . .
C8 C 0.4580(4) 0.7050(2) 0.17548(19) 0.0680(12) Uani 1 1 d . . . . .
C9 C 0.3524(4) 0.7075(3) 0.1924(2) 0.0699(12) Uani 1 1 d . . . . .
H9A H 0.3299 0.7445 0.1472 0.084 Uiso 1 1 calc R . . . .
H9B H 0.3504 0.6447 0.1964 0.084 Uiso 1 1 calc R . . . .
C10 C 0.1951(3) 0.7103(2) 0.3014(2) 0.0525(8) Uani 1 1 d . . . . .
H10A H 0.2179 0.6448 0.2950 0.063 Uiso 1 1 calc R . . . .
H10B H 0.1462 0.7430 0.2728 0.063 Uiso 1 1 calc R . . . .
C11 C 0.1435(2) 0.7207(2) 0.3886(2) 0.0454(7) Uani 1 1 d . . . . .
C12 C 0.0450(3) 0.7176(2) 0.4271(3) 0.0615(10) Uani 1 1 d . . . . .
H12 H 0.0058 0.7163 0.3978 0.074 Uiso 1 1 calc R . . . .
C13 C 0.0043(3) 0.7163(3) 0.5092(3) 0.0651(10) Uani 1 1 d . . . . .
H13 H -0.0622 0.7119 0.5372 0.078 Uiso 1 1 calc R . . . .
C14 C 0.0612(3) 0.7214(2) 0.5487(2) 0.0569(9) Uani 1 1 d . . . . .
H14 H 0.0349 0.7210 0.6048 0.068 Uiso 1 1 calc R . . . .
C15 C 0.1582(2) 0.7273(2) 0.50635(18) 0.0447(7) Uani 1 1 d . . . . .
H15 H 0.1969 0.7321 0.5345 0.054 Uiso 1 1 calc R . . . .
C16 C 0.2470(3) 0.8472(2) 0.2533(2) 0.0564(9) Uani 1 1 d . . . . .
H16A H 0.1859 0.8694 0.2986 0.068 Uiso 1 1 calc R . . . .
H16B H 0.2282 0.8676 0.2045 0.068 Uiso 1 1 calc R . . . .
C17 C 0.3254(3) 0.8886(2) 0.24563(18) 0.0482(8) Uani 1 1 d . . . . .
C18 C 0.3595(3) 0.9497(2) 0.1805(2) 0.0631(10) Uani 1 1 d . . . . .
H18 H 0.3340 0.9658 0.1376 0.076 Uiso 1 1 calc R . . . .
C19 C 0.4298(4) 0.9864(2) 0.1784(2) 0.0719(12) Uani 1 1 d . . . . .
H19 H 0.4543 1.0274 0.1336 0.086 Uiso 1 1 calc R . . . .
C20 C 0.4650(3) 0.9636(2) 0.2417(3) 0.0691(11) Uani 1 1 d . . . . .
H20 H 0.5124 0.9896 0.2423 0.083 Uiso 1 1 calc R . . . .
C21 C 0.4290(3) 0.9015(2) 0.3043(2) 0.0585(9) Uani 1 1 d . . . . .
H21 H 0.4537 0.8848 0.3477 0.070 Uiso 1 1 calc R . . . .
C22 C 0.6430(8) 0.6034(9) 0.7248(6) 0.052(2) Uani 0.533(5) 1 d D . P A 1
H22 H 0.6541 0.6406 0.7516 0.062 Uiso 0.533(5) 1 calc R . P A 1
C22A C 0.7450(7) 0.5005(5) 0.5703(8) 0.0382(18) Uani 0.467(5) 1 d D . P A 2
H22A H 0.7778 0.4688 0.5250 0.046 Uiso 0.467(5) 1 calc R . P A 2
C23 C 0.5594(5) 0.5713(5) 0.7609(4) 0.0563(18) Uani 0.533(5) 1 d D . P A 1
H23 H 0.5138 0.5861 0.8120 0.068 Uiso 0.533(5) 1 calc R . P A 1
C23A C 0.6510(8) 0.4933(7) 0.6209(6) 0.032(2) Uani 0.467(5) 1 d D . P A 2
C24 C 0.5436(7) 0.5177(5) 0.7215(5) 0.0393(16) Uani 0.533(5) 1 d D . P A 1
H24 H 0.4862 0.4959 0.7456 0.047 Uiso 0.533(5) 1 calc R . P A 1
C24A C 0.6025(6) 0.5405(4) 0.6863(4) 0.0418(17) Uani 0.467(5) 1 d D . P A 2
C25 C 0.6103(6) 0.4949(6) 0.6468(5) 0.033(2) Uani 0.533(5) 1 d D . P A 1
C25A C 0.4381(8) 0.8142(5) 0.4901(5) 0.056(2) Uani 0.467(5) 1 d D . P A 2
C26 C 0.6937(7) 0.5284(4) 0.6103(4) 0.0354(13) Uani 0.533(5) 1 d D . P A 1
C26A C 0.7927(6) 0.5523(5) 0.5836(5) 0.0536(19) Uani 0.467(5) 1 d D . P A 2
H26A H 0.8568 0.5567 0.5474 0.064 Uiso 0.467(5) 1 calc R . P A 2
C27 C 0.7108(8) 0.5822(6) 0.6504(5) 0.0495(19) Uani 0.533(5) 1 d D . P A 1
H27 H 0.7683 0.6040 0.6269 0.059 Uiso 0.533(5) 1 calc R . P A 1
C27A C 0.6459(8) 0.7881(6) 0.4196(9) 0.110(5) Uani 0.467(5) 1 d D . P A 2
H27A H 0.7169 0.7773 0.3964 0.132 Uiso 0.467(5) 1 calc R . P A 2
C28 C 0.5522(7) 0.8299(5) 0.4922(5) 0.0540(18) Uani 0.533(5) 1 d D . P A 1
H28 H 0.6166 0.8370 0.4805 0.065 Uiso 0.533(5) 1 calc R . P A 1
C28A C 0.4968(8) 0.5417(7) 0.7394(6) 0.056(3) Uani 0.467(5) 1 d D . P A 2
H28A H 0.4489 0.5983 0.7247 0.084 Uiso 0.467(5) 1 calc GR . P A 2
H28B H 0.4911 0.5383 0.7949 0.084 Uiso 0.467(5) 1 calc GR . P A 2
H28C H 0.4817 0.4892 0.7333 0.084 Uiso 0.467(5) 1 calc GR . P A 2
C29 C 0.4676(6) 0.8860(5) 0.5416(6) 0.0582(19) Uani 0.533(5) 1 d D . P A 1
H29 H 0.4737 0.9315 0.5630 0.070 Uiso 0.533(5) 1 calc R . P A 1
C29A C 0.3272(10) 0.8281(10) 0.5292(9) 0.059(3) Uani 0.467(5) 1 d D . P A 2
H29A H 0.2954 0.8425 0.4884 0.088 Uiso 0.467(5) 1 calc GR . P A 2
H29B H 0.2979 0.8787 0.5611 0.088 Uiso 0.467(5) 1 calc GR . P A 2
H29C H 0.3154 0.7722 0.5638 0.088 Uiso 0.467(5) 1 calc GR . P A 2
C30 C 0.3745(5) 0.8747(4) 0.5591(4) 0.0544(17) Uani 0.533(5) 1 d D . P A 1
H30 H 0.3156 0.9129 0.5923 0.065 Uiso 0.533(5) 1 calc R . P A 1
C30A C 0.6526(11) 0.5906(9) 0.6989(9) 0.067(4) Uani 0.467(5) 1 d D . P A 2
H30A H 0.6205 0.6224 0.7441 0.081 Uiso 0.467(5) 1 calc R . P A 2
C31 C 0.3676(7) 0.8077(7) 0.5284(7) 0.042(2) Uani 0.533(5) 1 d D . P A 1
H31 H 0.3033 0.7995 0.5421 0.050 Uiso 0.533(5) 1 calc R . P A 1
C31A C 0.7470(9) 0.5968(7) 0.6491(6) 0.061(3) Uani 0.467(5) 1 d D . P A 2
H31A H 0.7792 0.6313 0.6603 0.074 Uiso 0.467(5) 1 calc R . P A 2
C32 C 0.4503(5) 0.7519(5) 0.4784(4) 0.0306(16) Uani 0.533(5) 1 d D . P A 1
C32A C 0.4970(9) 0.7414(6) 0.4483(6) 0.050(2) Uani 0.467(5) 1 d D . P A 2
C33 C 0.5446(6) 0.7638(4) 0.4597(4) 0.0398(14) Uani 0.533(5) 1 d D . P A 1
C33A C 0.4836(9) 0.8741(7) 0.4961(8) 0.070(3) Uani 0.467(5) 1 d D . P A 2
H33A H 0.4433 0.9241 0.5255 0.084 Uiso 0.467(5) 1 calc R . P A 2
C34 C 0.7632(6) 0.5105(5) 0.5282(5) 0.0438(17) Uani 0.533(5) 1 d D . P A 1
H34A H 0.8292 0.4698 0.5304 0.066 Uiso 0.533(5) 1 calc GR . P A 1
H34B H 0.7711 0.5683 0.4954 0.066 Uiso 0.533(5) 1 calc GR . P A 1
H34C H 0.7349 0.4816 0.5047 0.066 Uiso 0.533(5) 1 calc GR . P A 1
C34A C 0.5862(8) 0.8614(7) 0.4597(9) 0.095(5) Uani 0.467(5) 1 d D . P A 2
H34D H 0.6153 0.9041 0.4627 0.114 Uiso 0.467(5) 1 calc R . P A 2
C35 C 0.6403(7) 0.7072(8) 0.4064(7) 0.059(3) Uani 0.533(5) 1 d D . P A 1
H35A H 0.6533 0.7379 0.3516 0.088 Uiso 0.533(5) 1 calc GR . P A 1
H35B H 0.6336 0.6471 0.4088 0.088 Uiso 0.533(5) 1 calc GR . P A 1
H35C H 0.6966 0.6994 0.4241 0.088 Uiso 0.533(5) 1 calc GR . P A 1
C35A C 0.5997(9) 0.7298(8) 0.4137(11) 0.073(5) Uani 0.467(5) 1 d D . P A 2
H35D H 0.6404 0.6796 0.3845 0.088 Uiso 0.467(5) 1 calc R . P A 2
F00B F 0.9458(2) 0.40376(19) 0.70998(18) 0.0915(9) Uani 1 1 d . . . . .
F00C F 1.25208(18) 0.5606(2) 0.78399(16) 0.0924(9) Uani 1 1 d . . . . .
F00E F 0.9224(2) 0.5626(2) 1.09960(19) 0.1001(10) Uani 1 1 d . . . . .
F00F F 0.6469(2) 0.9578(2) 1.01671(18) 0.1014(10) Uani 1 1 d . . . . .
F00G F 0.7520(3) 0.8079(2) 0.5568(2) 0.1012(11) Uani 1 1 d . . . . .
F00J F 0.4729(2) 0.8320(2) 0.8228(2) 0.1106(12) Uani 1 1 d . . . . .
F00K F 1.0589(2) 0.5767(2) 1.02094(17) 0.1022(11) Uani 1 1 d . . . . .
F00L F 0.39792(17) 0.74793(18) 0.9184(3) 0.1192(14) Uani 1 1 d . . . . .
F00M F 0.7686(3) 1.00866(16) 0.9570(2) 0.1031(10) Uani 1 1 d . . . . .
F00R F 1.1009(3) 0.3685(2) 0.6399(2) 0.1199(13) Uani 1 1 d . . . . .
F00Y F 0.9977(3) 0.4755(3) 0.59491(18) 0.1150(12) Uani 1 1 d . . . . .
F00Z F 0.4469(2) 0.8474(2) 0.9374(3) 0.1214(13) Uani 1 1 d . . . . .
F01C F 0.6396(4) 0.4544(2) 1.03160(19) 0.1205(14) Uani 1 1 d . . . . .
F01L F 0.7677(2) 0.40985(19) 0.9298(4) 0.200(3) Uani 1 1 d . . . . .
F01Q F 0.7708(4) 0.9328(4) 0.5050(2) 0.168(2) Uani 1 1 d . . . . .
F01R F 0.7417(4) 0.9532(2) 1.0797(2) 0.171(3) Uani 1 1 d . . . . .
F002 F 0.98641(18) 1.00731(14) 0.69679(13) 0.0631(5) Uani 1 1 d . . . . .
F003 F 0.96817(19) 1.05355(13) 0.58242(12) 0.0683(6) Uani 1 1 d . . . . .
F004 F 1.08268(16) 0.93023(14) 0.59878(15) 0.0719(7) Uani 1 1 d . . . . .
F005 F 0.6204(2) 0.43310(15) 0.93270(15) 0.0761(7) Uani 1 1 d . . . . .
F008 F 1.25809(18) 0.64755(18) 0.6749(2) 0.0911(9) Uani 1 1 d . . . . .
F009 F 1.31576(16) 0.50316(19) 0.67692(19) 0.0899(8) Uani 1 1 d . . . . .
F014 F 0.6465(2) 0.9219(3) 0.6061(2) 0.1374(18) Uani 1 1 d . . . . .
F018 F 0.9805(4) 0.6569(2) 1.1157(2) 0.1388(18) Uani 1 1 d . . . . .
C013 C 0.9161(2) 0.67819(19) 0.94166(16) 0.0364(6) Uani 1 1 d . . . . .
H013 H 0.9533 0.6187 0.9271 0.044 Uiso 1 1 calc R . . . .
C36 C 0.85085(19) 0.80010(17) 0.74375(14) 0.0303(5) Uani 1 1 d . . . . .
C37 C 0.9100(2) 0.85856(17) 0.72322(15) 0.0337(5) Uani 1 1 d . . . . .
H37 H 0.9478 0.8533 0.7560 0.040 Uiso 1 1 calc R . . . .
C38 C 0.9155(2) 0.92433(18) 0.65633(17) 0.0398(6) Uani 1 1 d . . . . .
C39 C 0.8607(2) 0.93514(19) 0.60755(16) 0.0446(7) Uani 1 1 d . . . . .
H39 H 0.8640 0.9803 0.5622 0.053 Uiso 1 1 calc R . . . .
C40 C 0.8013(2) 0.8788(2) 0.62634(17) 0.0424(7) Uani 1 1 d . . . . .
C41 C 0.7974(2) 0.81192(19) 0.69255(16) 0.0365(6) Uani 1 1 d . . . . .
H41 H 0.7570 0.7730 0.7033 0.044 Uiso 1 1 calc R . . . .
C42 C 0.9875(3) 0.9782(2) 0.63401(19) 0.0507(8) Uani 1 1 d . . . . .
C43 C 0.7421(3) 0.8871(2) 0.5744(2) 0.0549(8) Uani 1 1 d . . . . .
C44 C 0.86520(19) 0.74125(17) 0.89235(15) 0.0301(5) Uani 1 1 d . . . . .
C45 C 0.8108(2) 0.82725(19) 0.91769(17) 0.0394(6) Uani 1 1 d . . . . .
H45 H 0.7749 0.8727 0.8860 0.047 Uiso 1 1 calc R . . . .
C46 C 0.8076(3) 0.8484(2) 0.98774(19) 0.0494(8) Uani 1 1 d . . . . .
C47 C 0.8597(3) 0.7850(2) 1.03495(19) 0.0508(8) Uani 1 1 d . . . . .
H47 H 0.8582 0.7997 1.0824 0.061 Uiso 1 1 calc R . . . .
C48 C 0.9147(2) 0.6987(2) 1.01117(17) 0.0423(6) Uani 1 1 d . . . . .
C49 C 0.9687(3) 0.6269(3) 1.0625(2) 0.0575(9) Uani 1 1 d . . . . .
C50 C 0.7434(4) 0.9414(3) 1.0119(2) 0.0768(14) Uani 1 1 d . . . . .
C51 C 0.75410(19) 0.68151(17) 0.85224(14) 0.0302(5) Uani 1 1 d . . . . .
C52 C 0.6587(2) 0.74230(19) 0.85709(16) 0.0353(6) Uani 1 1 d . . . . .
H52 H 0.6528 0.8049 0.8371 0.042 Uiso 1 1 calc R . . . .
C53 C 0.5712(2) 0.7144(2) 0.89039(18) 0.0418(6) Uani 1 1 d . . . . .
C54 C 0.5767(2) 0.6247(2) 0.9210(2) 0.0477(7) Uani 1 1 d . . . . .
H54 H 0.5177 0.6052 0.9431 0.057 Uiso 1 1 calc R . . . .
C55 C 0.6709(2) 0.5630(2) 0.9189(2) 0.0468(7) Uani 1 1 d . . . . .
C56 C 0.7571(2) 0.59102(19) 0.88607(17) 0.0385(6) Uani 1 1 d . . . . .
H56 H 0.8201 0.5477 0.8864 0.046 Uiso 1 1 calc R . . . .
C57 C 0.6775(3) 0.4644(3) 0.9525(3) 0.0683(11) Uani 1 1 d . . . . .
C58 C 0.4721(3) 0.7829(2) 0.8916(3) 0.0588(9) Uani 1 1 d . . . . .
C59 C 0.9561(2) 0.63394(17) 0.77335(14) 0.0319(5) Uani 1 1 d . . . . .
C60 C 0.9497(2) 0.5692(2) 0.73733(17) 0.0406(6) Uani 1 1 d . . . . .
H60 H 0.8851 0.5693 0.7406 0.049 Uiso 1 1 calc R . . . .
C61 C 1.0344(3) 0.5052(2) 0.69719(19) 0.0500(8) Uani 1 1 d . . . . .
C62 C 1.1304(2) 0.5034(2) 0.68907(19) 0.0500(8) Uani 1 1 d . . . . .
H62 H 1.1885 0.4593 0.6614 0.060 Uiso 1 1 calc R . . . .
C63 C 1.1392(2) 0.5678(2) 0.72254(17) 0.0416(6) Uani 1 1 d . . . . .
C64 C 1.0533(2) 0.63154(18) 0.76442(16) 0.0346(6) Uani 1 1 d . . . . .
H64 H 1.0614 0.6745 0.7875 0.042 Uiso 1 1 calc R . . . .
C65 C 1.2401(2) 0.5700(2) 0.7145(2) 0.0528(8) Uani 1 1 d . . . . .
C66 C 1.0201(4) 0.4380(3) 0.6620(3) 0.0750(12) Uani 1 1 d . . . . .
B01W B 0.8563(2) 0.7146(2) 0.81584(17) 0.0305(6) Uani 1 1 d . . . . .


_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
Mn01 N1 2.163(2) 2_666 ?
Mn01 N2 2.136(2) . ?
Mn01 N3 2.361(3) . ?
Mn01 N4 2.270(2) . ?
Mn01 N5 2.271(3) . ?
Mn01 N6 2.346(2) . ?
N1 Mn01 2.163(2) 2_666 ?
N1 C2 1.315(3) . ?
N1 C23A 1.495(11) . ?
N1 C25 1.393(10) . ?
N2 C3 1.340(3) . ?
N2 C32 1.450(7) . ?
N2 C32A 1.457(11) . ?
N3 C9 1.472(4) . ?
N3 C10 1.460(5) . ?
N3 C16 1.482(4) . ?
N4 C11 1.341(4) . ?
N4 C15 1.341(4) . ?
N5 C4 1.326(6) . ?
N5 C8 1.347(5) . ?
N6 C17 1.343(4) . ?
N6 C21 1.345(5) . ?
C1 H1 0.9500 . ?
C1 C3 1.383(4) . ?
C1 C2 1.403(4) . ?
C3 C2 1.499(4) 2_666 ?
C2 C3 1.499(4) 2_666 ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.360(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(6) . ?
C8 C9 1.483(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.508(5) . ?
C11 C12 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.354(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(5) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.491(6) . ?
C17 C18 1.389(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.363(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.386(10) . ?
C22 C27 1.387(10) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.385(10) . ?
C22A C26A 1.383(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(8) . ?
C23A C24A 1.384(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(9) . ?
C24A C28A 1.504(11) . ?
C24A C30A 1.383(11) . ?
C25 C26 1.397(8) . ?
C25A C29A 1.495(12) . ?
C25A C32A 1.372(10) . ?
C25A C33A 1.400(10) . ?
C26 C27 1.401(10) . ?
C26 C34 1.493(8) . ?
C26A H26A 0.9500 . ?
C26A C31A 1.363(10) . ?
C27 H27 0.9500 . ?
C27A H27A 0.9500 . ?
C27A C34A 1.365(12) . ?
C27A C35A 1.386(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(9) . ?
C28 C33 1.387(9) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.378(9) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.372(10) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.381(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(9) . ?
C31A H31A 0.9500 . ?
C32 C33 1.396(9) . ?
C32A C35A 1.385(12) . ?
C33 C35 1.500(9) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.383(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35A H35D 0.9500 . ?
F00B C66 1.324(5) . ?
F00C C65 1.324(5) . ?
F00E C49 1.332(5) . ?
F00F C50 1.351(6) . ?
F00G C43 1.315(5) . ?
F00J C58 1.306(5) . ?
F00K C49 1.333(5) . ?
F00L C58 1.294(4) . ?
F00M C50 1.322(6) . ?
F00R C66 1.315(5) . ?
F00Y C66 1.343(6) . ?
F00Z C58 1.343(5) . ?
F01C C57 1.331(6) . ?
F01L C57 1.286(5) . ?
F01Q C43 1.292(5) . ?
F01R C50 1.297(5) . ?
F002 C42 1.340(4) . ?
F003 C42 1.342(4) . ?
F004 C42 1.338(4) . ?
F005 C57 1.327(5) . ?
F008 C65 1.322(4) . ?
F009 C65 1.334(4) . ?
F014 C43 1.284(5) . ?
F018 C49 1.285(5) . ?
C013 H013 0.9500 . ?
C013 C44 1.393(4) . ?
C013 C48 1.388(4) . ?
C36 C37 1.396(4) . ?
C36 C41 1.402(4) . ?
C36 B01W 1.643(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(4) . ?
C38 C39 1.384(5) . ?
C38 C42 1.488(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(5) . ?
C40 C41 1.395(4) . ?
C40 C43 1.499(5) . ?
C41 H41 0.9500 . ?
C44 C45 1.400(4) . ?
C44 B01W 1.634(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(4) . ?
C46 C47 1.379(5) . ?
C46 C50 1.506(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(5) . ?
C48 C49 1.496(4) . ?
C51 C52 1.394(4) . ?
C51 C56 1.403(4) . ?
C51 B01W 1.640(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.400(4) . ?
C53 C54 1.375(4) . ?
C53 C58 1.490(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(5) . ?
C55 C56 1.385(4) . ?
C55 C57 1.509(5) . ?
C56 H56 0.9500 . ?
C59 C60 1.402(4) . ?
C59 C64 1.395(4) . ?
C59 B01W 1.643(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(4) . ?
C61 C62 1.384(5) . ?
C61 C66 1.489(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(5) . ?
C63 C64 1.399(4) . ?
C63 C65 1.482(5) . ?
C64 H64 0.9500 . ?

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
N1 Mn01 N3 105.06(9) 2_666 . ?
N1 Mn01 N4 89.70(9) 2_666 . ?
N1 Mn01 N5 91.56(9) 2_666 . ?
N1 Mn01 N6 168.99(9) 2_666 . ?
N2 Mn01 N1 76.83(8) . 2_666 ?
N2 Mn01 N3 177.85(9) . . ?
N2 Mn01 N4 109.35(9) . . ?
N2 Mn01 N5 105.65(11) . . ?
N2 Mn01 N6 101.68(9) . . ?
N4 Mn01 N3 71.84(9) . . ?
N4 Mn01 N5 144.30(10) . . ?
N4 Mn01 N6 101.00(9) . . ?
N5 Mn01 N3 73.41(11) . . ?
N5 Mn01 N6 78.26(9) . . ?
N6 Mn01 N3 76.27(10) . . ?
C2 N1 Mn01 115.41(17) . 2_666 ?
C2 N1 C23A 117.3(4) . . ?
C2 N1 C25 118.3(4) . . ?
C23A N1 Mn01 124.9(4) . 2_666 ?
C25 N1 Mn01 125.3(4) . 2_666 ?
C3 N2 Mn01 115.34(18) . . ?
C3 N2 C32 117.5(3) . . ?
C3 N2 C32A 114.7(4) . . ?
C32 N2 Mn01 126.0(3) . . ?
C32A N2 Mn01 126.6(4) . . ?
C9 N3 Mn01 109.7(2) . . ?
C9 N3 C16 112.0(3) . . ?
C10 N3 Mn01 108.82(18) . . ?
C10 N3 C9 111.9(3) . . ?
C10 N3 C16 110.0(3) . . ?
C16 N3 Mn01 104.08(19) . . ?
C11 N4 Mn01 117.9(2) . . ?
C11 N4 C15 117.6(3) . . ?
C15 N4 Mn01 123.7(2) . . ?
C4 N5 Mn01 123.2(3) . . ?
C4 N5 C8 118.9(3) . . ?
C8 N5 Mn01 117.6(3) . . ?
C17 N6 Mn01 109.7(2) . . ?
C17 N6 C21 117.8(3) . . ?
C21 N6 Mn01 123.3(2) . . ?
C3 C1 H1 118.6 . . ?
C3 C1 C2 122.8(3) . . ?
C2 C1 H1 118.6 . . ?
N2 C3 C1 125.6(3) . . ?
N2 C3 C2 116.2(2) . 2_666 ?
C1 C3 C2 118.2(2) . 2_666 ?
N1 C2 C1 124.8(2) . . ?
N1 C2 C3 116.2(2) . 2_666 ?
C1 C2 C3 119.0(2) . 2_666 ?
N5 C4 H4 118.6 . . ?
N5 C4 C5 122.8(6) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.7(6) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.5(4) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.3(6) . . ?
C8 C7 H7 120.4 . . ?
N5 C8 C7 120.9(5) . . ?
N5 C8 C9 117.4(3) . . ?
C7 C8 C9 121.6(5) . . ?
N3 C9 C8 113.3(3) . . ?
N3 C9 H9A 108.9 . . ?
N3 C9 H9B 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N3 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
N3 C10 C11 112.1(3) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
N4 C11 C10 116.6(3) . . ?
N4 C11 C12 122.3(3) . . ?
C12 C11 C10 120.9(3) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.1(3) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
N4 C15 C14 122.9(3) . . ?
N4 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N3 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
N3 C16 C17 112.6(3) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
N6 C17 C16 115.4(3) . . ?
N6 C17 C18 121.5(4) . . ?
C18 C17 C16 123.1(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 117.9(4) . . ?
C21 C20 H20 121.0 . . ?
N6 C21 C20 123.4(4) . . ?
N6 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C27 121.5(9) . . ?
C27 C22 H22 119.3 . . ?
C23A C22A H22A 118.9 . . ?
C26A C22A H22A 118.9 . . ?
C26A C22A C23A 122.2(10) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.9(7) . . ?
C24 C23 H23 120.6 . . ?
C22A C23A N1 122.4(7) . . ?
C24A C23A N1 118.6(8) . . ?
C24A C23A C22A 119.0(10) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(8) . . ?
C25 C24 H24 119.4 . . ?
C23A C24A C28A 121.3(8) . . ?
C23A C24A C30A 117.6(10) . . ?
C30A C24A C28A 120.9(9) . . ?
N1 C25 C26 118.0(6) . . ?
C24 C25 N1 122.3(7) . . ?
C24 C25 C26 119.6(8) . . ?
C32A C25A C29A 120.0(9) . . ?
C32A C25A C33A 119.1(10) . . ?
C33A C25A C29A 120.9(10) . . ?
C25 C26 C27 119.6(8) . . ?
C25 C26 C34 121.2(6) . . ?
C27 C26 C34 119.2(8) . . ?
C22A C26A H26A 120.4 . . ?
C31A C26A C22A 119.3(9) . . ?
C31A C26A H26A 120.4 . . ?
C22 C27 C26 119.3(9) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C34A C27A H27A 121.1 . . ?
C34A C27A C35A 117.9(11) . . ?
C35A C27A H27A 121.1 . . ?
C29 C28 H28 119.3 . . ?
C29 C28 C33 121.4(8) . . ?
C33 C28 H28 119.3 . . ?
C24A C28A H28A 109.5 . . ?
C24A C28A H28B 109.5 . . ?
C24A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(7) . . ?
C30 C29 H29 120.5 . . ?
C25A C29A H29A 109.5 . . ?
C25A C29A H29B 109.5 . . ?
C25A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.5(7) . . ?
C31 C30 H30 120.2 . . ?
C24A C30A H30A 118.3 . . ?
C31A C30A C24A 123.4(13) . . ?
C31A C30A H30A 118.3 . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.6(9) . . ?
C32 C31 H31 118.7 . . ?
C26A C31A C30A 118.4(11) . . ?
C26A C31A H31A 120.8 . . ?
C30A C31A H31A 120.8 . . ?
C31 C32 N2 123.5(7) . . ?
C31 C32 C33 118.2(7) . . ?
C33 C32 N2 118.3(5) . . ?
C25A C32A N2 116.1(9) . . ?
C25A C32A C35A 118.5(11) . . ?
C35A C32A N2 125.4(9) . . ?
C28 C33 C32 119.4(7) . . ?
C28 C33 C35 117.3(8) . . ?
C32 C33 C35 123.3(7) . . ?
C25A C33A H33A 119.5 . . ?
C34A C33A C25A 120.9(11) . . ?
C34A C33A H33A 119.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27A C34A C33A 120.5(11) . . ?
C27A C34A H34D 119.8 . . ?
C33A C34A H34D 119.8 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27A C35A H35D 118.5 . . ?
C32A C35A C27A 123.0(13) . . ?
C32A C35A H35D 118.5 . . ?
C44 C013 H013 118.6 . . ?
C48 C013 H013 118.6 . . ?
C48 C013 C44 122.7(3) . . ?
C37 C36 C41 115.5(2) . . ?
C37 C36 B01W 121.6(2) . . ?
C41 C36 B01W 122.4(2) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 C36 122.3(3) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C42 119.2(3) . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 C42 119.9(3) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 C38 118.4(3) . . ?
C40 C39 H39 120.8 . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 C43 120.1(3) . . ?
C41 C40 C43 119.2(3) . . ?
C36 C41 H41 118.8 . . ?
C40 C41 C36 122.4(3) . . ?
C40 C41 H41 118.8 . . ?
F002 C42 F003 105.7(2) . . ?
F002 C42 C38 112.7(3) . . ?
F003 C42 C38 113.2(3) . . ?
F004 C42 F002 107.1(3) . . ?
F004 C42 F003 105.5(3) . . ?
F004 C42 C38 112.2(2) . . ?
F00G C43 C40 113.1(3) . . ?
F01Q C43 F00G 102.6(4) . . ?
F01Q C43 C40 113.9(4) . . ?
F014 C43 F00G 104.7(4) . . ?
F014 C43 F01Q 108.1(4) . . ?
F014 C43 C40 113.6(3) . . ?
C013 C44 C45 115.8(2) . . ?
C013 C44 B01W 123.0(2) . . ?
C45 C44 B01W 120.8(2) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 C44 122.1(3) . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C50 118.3(3) . . ?
C47 C46 C45 120.9(3) . . ?
C47 C46 C50 120.8(3) . . ?
C46 C47 H47 120.9 . . ?
C46 C47 C48 118.3(3) . . ?
C48 C47 H47 120.9 . . ?
C013 C48 C47 120.2(3) . . ?
C013 C48 C49 119.9(3) . . ?
C47 C48 C49 119.8(3) . . ?
F00E C49 F00K 100.8(3) . . ?
F00E C49 C48 111.9(3) . . ?
F00K C49 C48 113.1(3) . . ?
F018 C49 F00E 107.4(4) . . ?
F018 C49 F00K 107.8(4) . . ?
F018 C49 C48 114.7(3) . . ?
F00F C50 C46 111.3(4) . . ?
F00M C50 F00F 101.2(3) . . ?
F00M C50 C46 112.9(4) . . ?
F01R C50 F00F 107.5(5) . . ?
F01R C50 F00M 109.5(5) . . ?
F01R C50 C46 113.7(3) . . ?
C52 C51 C56 116.0(2) . . ?
C52 C51 B01W 122.4(2) . . ?
C56 C51 B01W 121.4(2) . . ?
C51 C52 H52 118.8 . . ?
C51 C52 C53 122.3(3) . . ?
C53 C52 H52 118.8 . . ?
C52 C53 C58 119.3(3) . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 C58 120.3(3) . . ?
C53 C54 H54 120.8 . . ?
C53 C54 C55 118.4(3) . . ?
C55 C54 H54 120.8 . . ?
C54 C55 C57 118.7(3) . . ?
C56 C55 C54 120.9(3) . . ?
C56 C55 C57 120.3(3) . . ?
C51 C56 H56 119.1 . . ?
C55 C56 C51 121.9(3) . . ?
C55 C56 H56 119.1 . . ?
F01C C57 C55 111.2(4) . . ?
F01L C57 F01C 109.9(5) . . ?
F01L C57 F005 106.5(5) . . ?
F01L C57 C55 113.4(3) . . ?
F005 C57 F01C 102.6(3) . . ?
F005 C57 C55 112.7(3) . . ?
F00J C58 F00Z 101.5(3) . . ?
F00J C58 C53 113.5(3) . . ?
F00L C58 F00J 109.2(4) . . ?
F00L C58 F00Z 106.5(4) . . ?
F00L C58 C53 113.6(3) . . ?
F00Z C58 C53 111.5(3) . . ?
C60 C59 B01W 122.2(2) . . ?
C64 C59 C60 116.0(2) . . ?
C64 C59 B01W 121.5(2) . . ?
C59 C60 H60 119.0 . . ?
C61 C60 C59 122.0(3) . . ?
C61 C60 H60 119.0 . . ?
C60 C61 C62 121.3(3) . . ?
C60 C61 C66 118.2(3) . . ?
C62 C61 C66 120.5(3) . . ?
C61 C62 H62 121.0 . . ?
C63 C62 C61 118.0(3) . . ?
C63 C62 H62 121.0 . . ?
C62 C63 C64 120.8(3) . . ?
C62 C63 C65 120.3(3) . . ?
C64 C63 C65 119.0(3) . . ?
C59 C64 C63 121.9(3) . . ?
C59 C64 H64 119.0 . . ?
C63 C64 H64 119.0 . . ?
F00C C65 F009 104.7(3) . . ?
F00C C65 C63 113.0(3) . . ?
F008 C65 F00C 106.4(4) . . ?
F008 C65 F009 106.5(3) . . ?
F008 C65 C63 112.2(3) . . ?
F009 C65 C63 113.4(3) . . ?
F00B C66 F00Y 105.8(4) . . ?
F00B C66 C61 113.3(3) . . ?
F00R C66 F00B 107.1(4) . . ?
F00R C66 F00Y 103.7(4) . . ?
F00R C66 C61 114.3(4) . . ?
F00Y C66 C61 112.0(4) . . ?
C36 B01W C59 103.57(19) . . ?
C44 B01W C36 112.6(2) . . ?
C44 B01W C51 104.5(2) . . ?
C44 B01W C59 112.4(2) . . ?
C51 B01W C36 112.4(2) . . ?
C51 B01W C59 111.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32_a N2 C3 C1 -10.3(5) . . . . ?
Mn01 N1 C2 C1 -179.7(2) 2_666 . . . ?
Mn01 N1 C2 C3 0.0(3) 2_666 . . 2_666 ?
Mn01 N1 C23A C22A 79.9(9) 2_666 . . . ?
Mn01 N1 C23A C24A -99.1(7) 2_666 . . . ?
Mn01 N1 C25 C24 -73.3(8) 2_666 . . . ?
Mn01 N1 C25 C26 103.2(7) 2_666 . . . ?
Mn01 N2 C3 C1 -178.6(2) . . . . ?
Mn01 N2 C3 C2 0.8(3) . . . 2_666 ?
Mn01 N2 C32 C31 62.7(9) . . . . ?
Mn01 N2 C32 C33 -114.7(5) . . . . ?
Mn01 N2 C32A C25A 81.1(9) . . . . ?
Mn01 N2 C32A C35A -96.3(11) . . . . ?
Mn01 N3 C9 C8 -31.9(4) . . . . ?
Mn01 N3 C10 C11 37.9(3) . . . . ?
Mn01 N3 C16 C17 42.9(3) . . . . ?
Mn01 N4 C11 C10 -3.6(3) . . . . ?
Mn01 N4 C11 C12 171.7(2) . . . . ?
Mn01 N4 C15 C14 -169.0(2) . . . . ?
Mn01 N5 C4 C5 -173.9(4) . . . . ?
Mn01 N5 C8 C7 172.3(4) . . . . ?
Mn01 N5 C8 C9 -11.7(4) . . . . ?
Mn01 N6 C17 C16 34.3(3) . . . . ?
Mn01 N6 C17 C18 -146.3(3) . . . . ?
Mn01 N6 C21 C20 142.5(3) . . . . ?
N1 C23A C24A C28A -6.1(11) . . . . ?
N1 C23A C24A C30A 177.1(8) . . . . ?
N1 C25 C26 C27 -174.6(6) . . . . ?
N1 C25 C26 C34 7.4(10) . . . . ?
N2 C32 C33 C28 178.2(6) . . . . ?
N2 C32 C33 C35 -2.8(10) . . . . ?
N2 C32A C35A C27A 177.7(11) . . . . ?
N3 C10 C11 N4 -24.4(4) . . . . ?
N3 C10 C11 C12 160.2(3) . . . . ?
N3 C16 C17 N6 -56.2(4) . . . . ?
N3 C16 C17 C18 124.4(3) . . . . ?
N4 C11 C12 C13 -2.9(5) . . . . ?
N5 C4 C5 C6 2.5(8) . . . . ?
N5 C8 C9 N3 30.2(5) . . . . ?
N6 C17 C18 C19 -0.8(5) . . . . ?
C3 N2 C32 C31 -104.3(8) . . . . ?
C3 N2 C32 C33 78.3(6) . . . . ?
C3 N2 C32A C25A -120.7(6) . . . . ?
C3 N2 C32A C35A 61.9(12) . . . . ?
C3 C1 C2 N1 178.9(3) . . . . ?
C3 C1 C2 C3 -0.9(4) . . . 2_666 ?
C2 N1 C23A C22A -81.8(9) . . . . ?
C2 N1 C23A C24A 99.1(7) . . . . ?
C2 N1 C25 C24 95.0(8) . . . . ?
C2 N1 C25 C26 -88.6(7) . . . . ?
C2 C1 C3 N2 -179.8(3) . . . . ?
C2 C1 C3 C2 0.8(4) . . . 2_666 ?
C4 N5 C8 C7 -1.7(6) . . . . ?
C4 N5 C8 C9 174.3(3) . . . . ?
C4 C5 C6 C7 -2.6(9) . . . . ?
C5 C6 C7 C8 0.7(9) . . . . ?
C6 C7 C8 N5 1.5(8) . . . . ?
C6 C7 C8 C9 -174.3(5) . . . . ?
C7 C8 C9 N3 -153.8(4) . . . . ?
C8 N5 C4 C5 -0.3(6) . . . . ?
C9 N3 C10 C11 159.3(3) . . . . ?
C9 N3 C16 C17 -75.5(4) . . . . ?
C10 N3 C9 C8 -152.8(3) . . . . ?
C10 N3 C16 C17 159.4(3) . . . . ?
C10 C11 C12 C13 172.2(3) . . . . ?
C11 N4 C15 C14 0.7(4) . . . . ?
C11 C12 C13 C14 2.3(5) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C13 C14 C15 N4 -1.3(5) . . . . ?
C15 N4 C11 C10 -174.0(3) . . . . ?
C15 N4 C11 C12 1.4(4) . . . . ?
C16 N3 C9 C8 83.2(4) . . . . ?
C16 N3 C10 C11 -75.6(3) . . . . ?
C16 C17 C18 C19 178.5(3) . . . . ?
C17 N6 C21 C20 -0.9(5) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C18 C19 C20 C21 1.9(6) . . . . ?
C19 C20 C21 N6 -0.9(6) . . . . ?
C21 N6 C17 C16 -177.6(3) . . . . ?
C21 N6 C17 C18 1.8(4) . . . . ?
C22 C23 C24 C25 0.5(13) . . . . ?
C22A C23A C24A C28A 174.9(8) . . . . ?
C22A C23A C24A C30A -1.9(13) . . . . ?
C22A C26A C31A C30A -1.9(15) . . . . ?
C23 C22 C27 C26 1.0(17) . . . . ?
C23 C24 C25 N1 175.1(7) . . . . ?
C23 C24 C25 C26 -1.4(12) . . . . ?
C23A N1 C2 C1 -16.3(6) . . . . ?
C23A N1 C2 C3 163.5(5) . . . 2_666 ?
C23A N1 C25 C24 -171(2) . . . . ?
C23A N1 C25 C26 5.4(10) . . . . ?
C23A C22A C26A C31A 1.0(13) . . . . ?
C23A C24A C30A C31A 1.1(17) . . . . ?
C24 C25 C26 C27 2.0(11) . . . . ?
C24 C25 C26 C34 -176.0(7) . . . . ?
C24A C30A C31A C26A 0.8(19) . . . . ?
C25 N1 C2 C1 10.9(5) . . . . ?
C25 N1 C2 C3 -169.4(4) . . . 2_666 ?
C25 N1 C23A C22A 179(2) . . . . ?
C25 N1 C23A C24A 0.3(10) . . . . ?
C25 C26 C27 C22 -1.8(13) . . . . ?
C25A C32A C35A C27A 0.4(19) . . . . ?
C25A C33A C34A C27A -2.4(18) . . . . ?
C26A C22A C23A N1 -178.1(7) . . . . ?
C26A C22A C23A C24A 0.9(13) . . . . ?
C27 C22 C23 C24 -0.3(16) . . . . ?
C28 C29 C30 C31 0.8(12) . . . . ?
C28A C24A C30A C31A -175.7(11) . . . . ?
C29 C28 C33 C32 -1.5(11) . . . . ?
C29 C28 C33 C35 179.4(8) . . . . ?
C29 C30 C31 C32 -1.7(14) . . . . ?
C29A C25A C32A N2 3.2(12) . . . . ?
C29A C25A C32A C35A -179.2(11) . . . . ?
C29A C25A C33A C34A -179.8(11) . . . . ?
C30 C31 C32 N2 -176.4(7) . . . . ?
C30 C31 C32 C33 0.9(14) . . . . ?
C31 C32 C33 C28 0.6(11) . . . . ?
C31 C32 C33 C35 179.7(9) . . . . ?
C32 N2 C3 C2 169.1(4) . . . 2_666 ?
C32 N2 C32A C25A -18.1(7) . . . . ?
C32 N2 C32A C35A 164.4(19) . . . . ?
C32A N2 C3 C1 20.6(6) . . . . ?
C32A N2 C3 C2 -160.0(5) . . . 2_666 ?
C32A N2 C32 C31 164.4(17) . . . . ?
C32A N2 C32 C33 -13.0(8) . . . . ?
C32A C25A C33A C34A 0.8(15) . . . . ?
C33 C28 C29 C30 0.8(12) . . . . ?
C33A C25A C32A N2 -177.5(7) . . . . ?
C33A C25A C32A C35A 0.2(14) . . . . ?
C34 C26 C27 C22 176.3(9) . . . . ?
C34A C27A C35A C32A -2(2) . . . . ?
C35A C27A C34A C33A 3(2) . . . . ?
C013 C44 C45 C46 -0.2(4) . . . . ?
C013 C44 B01W C36 -148.9(2) . . . . ?
C013 C44 B01W C51 88.8(3) . . . . ?
C013 C44 B01W C59 -32.4(3) . . . . ?
C013 C48 C49 F00E -71.0(4) . . . . ?
C013 C48 C49 F00K 42.1(5) . . . . ?
C013 C48 C49 F018 166.3(4) . . . . ?
C36 C37 C38 C39 0.9(4) . . . . ?
C36 C37 C38 C42 -174.3(2) . . . . ?
C37 C36 C41 C40 -1.2(4) . . . . ?
C37 C36 B01W C44 39.9(3) . . . . ?
C37 C36 B01W C51 157.6(2) . . . . ?
C37 C36 B01W C59 -81.7(3) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
C37 C38 C42 F002 -44.1(4) . . . . ?
C37 C38 C42 F003 -163.9(3) . . . . ?
C37 C38 C42 F004 76.8(4) . . . . ?
C38 C39 C40 C41 -0.6(4) . . . . ?
C38 C39 C40 C43 -179.0(3) . . . . ?
C39 C38 C42 F002 140.7(3) . . . . ?
C39 C38 C42 F003 20.9(4) . . . . ?
C39 C38 C42 F004 -98.4(4) . . . . ?
C39 C40 C41 C36 1.6(4) . . . . ?
C39 C40 C43 F00G 132.3(4) . . . . ?
C39 C40 C43 F01Q 15.8(5) . . . . ?
C39 C40 C43 F014 -108.6(4) . . . . ?
C41 C36 C37 C38 0.0(4) . . . . ?
C41 C36 B01W C44 -148.6(2) . . . . ?
C41 C36 B01W C51 -31.0(3) . . . . ?
C41 C36 B01W C59 89.7(3) . . . . ?
C41 C40 C43 F00G -46.1(4) . . . . ?
C41 C40 C43 F01Q -162.6(4) . . . . ?
C41 C40 C43 F014 73.0(5) . . . . ?
C42 C38 C39 C40 174.6(3) . . . . ?
C43 C40 C41 C36 179.9(3) . . . . ?
C44 C013 C48 C47 0.9(5) . . . . ?
C44 C013 C48 C49 178.3(3) . . . . ?
C44 C45 C46 C47 1.0(5) . . . . ?
C44 C45 C46 C50 -177.4(4) . . . . ?
C45 C44 B01W C36 39.1(3) . . . . ?
C45 C44 B01W C51 -83.2(3) . . . . ?
C45 C44 B01W C59 155.6(2) . . . . ?
C45 C46 C47 C48 -0.9(6) . . . . ?
C45 C46 C50 F00F 55.6(5) . . . . ?
C45 C46 C50 F00M -57.4(6) . . . . ?
C45 C46 C50 F01R 177.1(5) . . . . ?
C46 C47 C48 C013 0.0(5) . . . . ?
C46 C47 C48 C49 -177.4(3) . . . . ?
C47 C46 C50 F00F -122.8(4) . . . . ?
C47 C46 C50 F00M 124.3(4) . . . . ?
C47 C46 C50 F01R -1.3(8) . . . . ?
C47 C48 C49 F00E 106.5(4) . . . . ?
C47 C48 C49 F00K -140.5(4) . . . . ?
C47 C48 C49 F018 -16.3(6) . . . . ?
C48 C013 C44 C45 -0.8(4) . . . . ?
C48 C013 C44 B01W -173.1(3) . . . . ?
C50 C46 C47 C48 177.5(4) . . . . ?
C51 C52 C53 C54 1.0(5) . . . . ?
C51 C52 C53 C58 -178.4(3) . . . . ?
C52 C51 C56 C55 2.9(4) . . . . ?
C52 C51 B01W C36 -33.5(3) . . . . ?
C52 C51 B01W C44 88.8(3) . . . . ?
C52 C51 B01W C59 -149.4(2) . . . . ?
C52 C53 C54 C55 0.8(5) . . . . ?
C52 C53 C58 F00J 49.5(5) . . . . ?
C52 C53 C58 F00L 175.1(4) . . . . ?
C52 C53 C58 F00Z -64.4(5) . . . . ?
C53 C54 C55 C56 -0.6(5) . . . . ?
C53 C54 C55 C57 180.0(4) . . . . ?
C54 C53 C58 F00J -129.9(4) . . . . ?
C54 C53 C58 F00L -4.3(6) . . . . ?
C54 C53 C58 F00Z 116.1(4) . . . . ?
C54 C55 C56 C51 -1.3(5) . . . . ?
C54 C55 C57 F01C -72.5(5) . . . . ?
C54 C55 C57 F01L 163.1(5) . . . . ?
C54 C55 C57 F005 42.1(5) . . . . ?
C56 C51 C52 C53 -2.8(4) . . . . ?
C56 C51 B01W C36 151.5(2) . . . . ?
C56 C51 B01W C44 -86.1(3) . . . . ?
C56 C51 B01W C59 35.6(3) . . . . ?
C56 C55 C57 F01C 108.1(4) . . . . ?
C56 C55 C57 F01L -16.3(7) . . . . ?
C56 C55 C57 F005 -137.3(3) . . . . ?
C57 C55 C56 C51 178.1(3) . . . . ?
C58 C53 C54 C55 -179.8(3) . . . . ?
C59 C60 C61 C62 -1.5(5) . . . . ?
C59 C60 C61 C66 179.0(3) . . . . ?
C60 C59 C64 C63 -0.5(4) . . . . ?
C60 C59 B01W C36 -91.3(3) . . . . ?
C60 C59 B01W C44 147.0(2) . . . . ?
C60 C59 B01W C51 30.0(3) . . . . ?
C60 C61 C62 C63 0.1(5) . . . . ?
C60 C61 C66 F00B -43.4(6) . . . . ?
C60 C61 C66 F00R -166.4(4) . . . . ?
C60 C61 C66 F00Y 76.1(4) . . . . ?
C61 C62 C63 C64 1.1(4) . . . . ?
C61 C62 C63 C65 -179.0(3) . . . . ?
C62 C61 C66 F00B 137.1(4) . . . . ?
C62 C61 C66 F00R 14.1(6) . . . . ?
C62 C61 C66 F00Y -103.4(5) . . . . ?
C62 C63 C64 C59 -0.9(4) . . . . ?
C62 C63 C65 F00C -122.1(4) . . . . ?
C62 C63 C65 F008 117.7(4) . . . . ?
C62 C63 C65 F009 -3.1(4) . . . . ?
C64 C59 C60 C61 1.7(4) . . . . ?
C64 C59 B01W C36 82.5(3) . . . . ?
C64 C59 B01W C44 -39.3(3) . . . . ?
C64 C59 B01W C51 -156.3(2) . . . . ?
C64 C63 C65 F00C 57.8(4) . . . . ?
C64 C63 C65 F008 -62.4(4) . . . . ?
C64 C63 C65 F009 176.8(3) . . . . ?
C65 C63 C64 C59 179.2(3) . . . . ?
C66 C61 C62 C63 179.6(3) . . . . ?
B01W C36 C37 C38 172.0(2) . . . . ?
B01W C36 C41 C40 -173.1(2) . . . . ?
B01W C44 C45 C46 172.4(3) . . . . ?
B01W C51 C52 C53 -178.0(3) . . . . ?
B01W C51 C56 C55 178.2(3) . . . . ?
B01W C59 C60 C61 175.7(3) . . . . ?
B01W C59 C64 C63 -174.6(2) . . . . ?

_smtbx_masks_special_details     ?
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
_smtbx_masks_void_content
1 0.000 0.000 0.000 724.3 15.9 ?

_olex2_submission_original_sample_id jd3-91_mMnB
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_thismustbetheone
_database_code_depnum_ccdc_archive 'CCDC 1414650'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_audit_creation_date             2015-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        '[(TPyA)2 Fe2 (NMePh)L(2-)] 2BArF 2THF'
_chemical_formula_moiety         
'C70 H66 Fe2 N12, 2(C32 H12 B F24), 1.5(C4 H8 O)'
_chemical_formula_sum            'C140 H102 B2 F48 Fe2 N12 O1.50'
_chemical_formula_weight         3021.65
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.1719(10)
_cell_length_b                   15.9218(10)
_cell_length_c                   18.3985(12)
_cell_angle_alpha                75.334(2)
_cell_angle_beta                 66.781(2)
_cell_angle_gamma                68.243(2)
_cell_volume                     3763.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      67.90
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.529
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0820 before and 0.0337 after correction.
The Ratio of minimum to maximum transmission is 0.8072.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dull brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.042
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26962
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.084
_diffrn_reflns_theta_min         2.634
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11547
_reflns_number_total             12487
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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 V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1068
_refine_ls_number_reflns         12487
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1125P)²+3.4404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1864
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28A-C26A \\sim C35A-C28A \\sim C35A-C24A \\sim C24A-C23A \\sim C30A-C23A
\\sim C30A-C26A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C35A) \\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26A) \\sim Ueq, Uanis(C33A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C23A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26A)=Sof(C27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(C35A)=Sof(H35D)=1-FVAR(1)
 Sof(C22)=Sof(C23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
 Fixed Sof: C5(0.75) H5A(0.75) H5B(0.75) O67(0.75) C69(0.75) H69A(0.75)
 H69B(0.75) C70(0.75) H70A(0.75) H70B(0.75) C71(0.75) H71A(0.75) H71B(0.75)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C17(H17A,H17B), C19(H19A,H19B), C5(H5A,H5B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C1C(H1C), C1D(H1D), C1E(H1E), C4(H4), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C20(H20), C21(H21), C22A(H22A), C23A(H23A),
 C24(H24), C24A(H24A), C25(H25), C26(H26), C27(H27), C28A(H28A), C29A(H29A),
 C30(H30), C31(H31), C32(H32), C32A(H32A), C33(H33), C33A(H33A), C35A(H35D),
 C36(H36), C37(H37), C42(H42), C43(H43), C45(H45), C49(H49), C51(H51), C52(H52),
  C54(H54), C56(H56), C62(H62), C64(H64)
5.c Idealised Me refined as rotating group:
 C25A(H25A,H25B,H25C), C31A(H31A,H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Fe01 Fe 0.36945(3) 0.70951(3) 0.35964(2) 0.02580(14) Uani 1 1 d . . . . .
N1 N 0.59383(17) 0.43485(15) 0.61179(13) 0.0272(5) Uani 1 1 d . . . . .
N2 N 0.43939(17) 0.68461(15) 0.44363(14) 0.0278(5) Uani 1 1 d . . . . .
N3 N 0.2930(2) 0.74273(18) 0.26621(16) 0.0421(6) Uani 1 1 d . . . . .
N4 N 0.21003(18) 0.72064(16) 0.42677(15) 0.0331(5) Uani 1 1 d . . . . .
N5 N 0.4930(2) 0.69908(17) 0.24562(15) 0.0419(6) Uani 1 1 d . . . . .
N6 N 0.3597(2) 0.86132(16) 0.31224(15) 0.0393(6) Uani 1 1 d . . . . .
C1 C 0.5151(2) 0.56349(18) 0.53210(16) 0.0266(5) Uani 1 1 d . . . . .
H1 H 0.5244 0.6055 0.5549 0.032 Uiso 1 1 calc R . . . .
C1A C 0.0556(3) 0.7161(2) 0.4246(3) 0.0550(10) Uani 1 1 d . . . . .
H1A H 0.0171 0.7158 0.3946 0.066 Uiso 1 1 calc R . . . .
C1C C 0.0140(3) 0.7159(3) 0.5055(3) 0.0612(11) Uani 1 1 d . . . . .
H1C H -0.0534 0.7147 0.5323 0.073 Uiso 1 1 calc R . . . .
C1D C 0.4568(3) 0.9663(2) 0.2532(3) 0.0629(11) Uani 1 1 d . . . . .
H1D H 0.5002 0.9938 0.2574 0.075 Uiso 1 1 calc R . . . .
C1E C 0.5474(5) 0.7057(3) 0.1049(2) 0.0819(16) Uani 1 1 d . . . . .
H1E H 0.5324 0.7104 0.0583 0.098 Uiso 1 1 calc R . . . .
C2 C 0.54746(18) 0.47032(17) 0.55884(15) 0.0235(5) Uani 1 1 d . . . . .
C3 C 0.47027(18) 0.59665(17) 0.47395(15) 0.0238(5) Uani 1 1 d . . . . .
C4 C 0.5864(3) 0.6934(3) 0.2378(2) 0.0654(12) Uani 1 1 d . . . . .
H4 H 0.6012 0.6894 0.2844 0.078 Uiso 1 1 calc R . . . .
C6 C 0.3281(3) 0.8872(2) 0.2493(2) 0.0432(8) Uani 1 1 d . . . . .
C10 C 0.4214(3) 0.9015(2) 0.3143(2) 0.0519(9) Uani 1 1 d . . . . .
H10 H 0.4425 0.8854 0.3595 0.062 Uiso 1 1 calc R . . . .
C11 C 0.2083(3) 0.7052(2) 0.2995(2) 0.0484(8) Uani 1 1 d . . . . .
H11A H 0.2334 0.6396 0.2932 0.058 Uiso 1 1 calc R . . . .
H11B H 0.1604 0.7367 0.2699 0.058 Uiso 1 1 calc R . . . .
C12 C 0.1547(2) 0.7167(2) 0.3868(2) 0.0419(7) Uani 1 1 d . . . . .
C13 C 0.3615(3) 0.9507(2) 0.1860(2) 0.0591(10) Uani 1 1 d . . . . .
H13 H 0.3383 0.9673 0.1417 0.071 Uiso 1 1 calc R . . . .
C14 C 0.4280(3) 0.9890(2) 0.1881(3) 0.0602(11) Uani 1 1 d . . . . .
H14 H 0.4533 1.0306 0.1447 0.072 Uiso 1 1 calc R . . . .
C15 C 0.0708(3) 0.7173(2) 0.5477(2) 0.0529(9) Uani 1 1 d . . . . .
H15 H 0.0439 0.7160 0.6040 0.063 Uiso 1 1 calc R . . . .
C16 C 0.1680(2) 0.7207(2) 0.50597(19) 0.0387(7) Uani 1 1 d . . . . .
H16 H 0.2068 0.7232 0.5348 0.046 Uiso 1 1 calc R . . . .
C17 C 0.3688(4) 0.7037(3) 0.1931(2) 0.0621(11) Uani 1 1 d . . . . .
H17A H 0.3486 0.7390 0.1465 0.075 Uiso 1 1 calc R . . . .
H17B H 0.3704 0.6401 0.1968 0.075 Uiso 1 1 calc R . . . .
C18 C 0.4727(3) 0.7048(2) 0.18033(19) 0.0527(9) Uani 1 1 d . . . . .
C19 C 0.2549(3) 0.8435(2) 0.2525(3) 0.0559(9) Uani 1 1 d . . . . .
H19A H 0.1909 0.8653 0.2960 0.067 Uiso 1 1 calc R . . . .
H19B H 0.2406 0.8623 0.2017 0.067 Uiso 1 1 calc R . . . .
C20 C 0.6426(4) 0.6997(4) 0.0992(3) 0.096(2) Uani 1 1 d . . . . .
H20 H 0.6939 0.7002 0.0486 0.115 Uiso 1 1 calc R . . . .
C21 C 0.6621(4) 0.6932(4) 0.1650(3) 0.102(2) Uani 1 1 d . . . . .
H21 H 0.7277 0.6884 0.1620 0.123 Uiso 1 1 calc R . . . .
C22 C 0.6032(6) 0.4958(6) 0.6501(5) 0.0284(18) Uani 0.645(6) 1 d . . P A 1
C22A C 0.5883(17) 0.7302(12) 0.4307(12) 0.056(3) Uani 0.355(6) 1 d . U P A 2
H22A H 0.6317 0.6786 0.4036 0.067 Uiso 0.355(6) 1 calc R . P A 2
C23 C 0.6862(6) 0.5290(4) 0.6135(4) 0.0347(13) Uani 0.645(6) 1 d . . P A 1
C23A C 0.7319(10) 0.5011(7) 0.5818(9) 0.034(2) Uani 0.355(6) 1 d D U P A 2
H23A H 0.7671 0.4705 0.5357 0.040 Uiso 0.355(6) 1 calc R . P A 2
C24 C 0.6977(7) 0.5852(5) 0.6562(5) 0.0488(19) Uani 0.645(6) 1 d . . P A 1
H24 H 0.7535 0.6084 0.6333 0.059 Uiso 0.645(6) 1 calc R . P A 1
C24A C 0.7758(8) 0.5529(6) 0.5987(8) 0.057(3) Uani 0.355(6) 1 d D . P A 2
H24A H 0.8399 0.5587 0.5650 0.069 Uiso 0.355(6) 1 calc R . P A 2
C25 C 0.6309(10) 0.6065(10) 0.7287(7) 0.054(3) Uani 0.645(6) 1 d . . P A 1
H25 H 0.6410 0.6440 0.7556 0.065 Uiso 0.645(6) 1 calc R . P A 1
C25A C 0.4780(12) 0.5324(8) 0.7460(7) 0.053(3) Uani 0.355(6) 1 d . . P A 2
H25A H 0.4702 0.5208 0.8028 0.079 Uiso 0.355(6) 1 calc GR . P A 2
H25B H 0.4665 0.4831 0.7316 0.079 Uiso 0.355(6) 1 calc GR . P A 2
H25C H 0.4291 0.5905 0.7354 0.079 Uiso 0.355(6) 1 calc GR . P A 2
C26 C 0.5486(5) 0.5750(4) 0.7643(4) 0.0528(15) Uani 0.645(6) 1 d . . P A 1
H26 H 0.5021 0.5903 0.8152 0.063 Uiso 0.645(6) 1 calc R . P A 1
C26A C 0.5836(10) 0.5365(6) 0.6971(7) 0.034(2) Uani 0.355(6) 1 d D U P A 2
C27 C 0.5352(7) 0.5205(4) 0.7241(4) 0.0365(13) Uani 0.645(6) 1 d . . P A 1
H27 H 0.4779 0.4993 0.7477 0.044 Uiso 0.645(6) 1 calc R . P A 1
C27A C 0.4175(18) 0.8177(9) 0.4995(11) 0.066(5) Uani 0.355(6) 1 d . . P A 2
C28 C 0.4458(7) 0.7520(9) 0.4782(7) 0.028(2) Uani 0.645(6) 1 d . . P A 1
C28A C 0.6293(17) 0.5861(16) 0.7150(15) 0.065(7) Uani 0.355(6) 1 d D . P A 2
H28A H 0.5952 0.6144 0.7625 0.078 Uiso 0.355(6) 1 calc R . P A 2
C29 C 0.5400(5) 0.7610(3) 0.4661(3) 0.0296(12) Uani 0.645(6) 1 d . . P A 1
C29A C 0.6281(15) 0.7863(10) 0.4410(16) 0.114(9) Uani 0.355(6) 1 d . . P A 2
H29A H 0.6986 0.7774 0.4210 0.136 Uiso 0.355(6) 1 calc R . P A 2
C30 C 0.5439(6) 0.8283(5) 0.4982(5) 0.0435(17) Uani 0.645(6) 1 d . . P A 1
H30 H 0.6073 0.8337 0.4908 0.052 Uiso 0.645(6) 1 calc R . P A 1
C30A C 0.6391(10) 0.4928(10) 0.6299(8) 0.022(3) Uani 0.355(6) 1 d D U P A 2
C31 C 0.4542(6) 0.8897(5) 0.5422(5) 0.0479(17) Uani 0.645(6) 1 d . . P A 1
H31 H 0.4569 0.9362 0.5642 0.057 Uiso 0.645(6) 1 calc R . P A 1
C31A C 0.3169(17) 0.8312(13) 0.5279(12) 0.060(5) Uani 0.355(6) 1 d . . P A 2
H31A H 0.3014 0.7827 0.5710 0.090 Uiso 0.355(6) 1 calc GR . P A 2
H31B H 0.2946 0.8305 0.4849 0.090 Uiso 0.355(6) 1 calc GR . P A 2
H31C H 0.2821 0.8904 0.5483 0.090 Uiso 0.355(6) 1 calc GR . P A 2
C32 C 0.3643(4) 0.8809(3) 0.5524(3) 0.0389(12) Uani 0.645(6) 1 d . . P A 1
H32 H 0.3036 0.9224 0.5808 0.047 Uiso 0.645(6) 1 calc R . P A 1
C32A C 0.560(3) 0.8590(13) 0.483(2) 0.113(12) Uani 0.355(6) 1 d . . P A 2
H32A H 0.5865 0.8985 0.4930 0.136 Uiso 0.355(6) 1 calc R . P A 2
C33 C 0.3607(6) 0.8119(7) 0.5216(6) 0.0358(19) Uani 0.645(6) 1 d . . P A 1
H33 H 0.2970 0.8059 0.5308 0.043 Uiso 0.645(6) 1 calc R . P A 1
C33A C 0.4699(18) 0.8756(13) 0.5073(13) 0.070(5) Uani 0.355(6) 1 d . U P A 2
H33A H 0.4302 0.9288 0.5329 0.085 Uiso 0.355(6) 1 calc R . P A 2
C34 C 0.6405(5) 0.6997(5) 0.4176(4) 0.0485(16) Uani 0.645(6) 1 d . . P A 1
H34A H 0.6296 0.6475 0.4073 0.073 Uiso 0.645(6) 1 calc GR . P A 1
H34B H 0.6873 0.6779 0.4476 0.073 Uiso 0.645(6) 1 calc GR . P A 1
H34C H 0.6688 0.7344 0.3668 0.073 Uiso 0.645(6) 1 calc GR . P A 1
C34A C 0.4822(18) 0.7455(16) 0.4592(16) 0.046(6) Uani 0.355(6) 1 d . . P A 2
C35 C 0.7589(4) 0.5109(4) 0.5335(5) 0.0437(14) Uani 0.645(6) 1 d . . P A 1
H35A H 0.8197 0.4621 0.5383 0.066 Uiso 0.645(6) 1 calc GR . P A 1
H35B H 0.7765 0.5663 0.5045 0.066 Uiso 0.645(6) 1 calc GR . P A 1
H35C H 0.7287 0.4921 0.5044 0.066 Uiso 0.645(6) 1 calc GR . P A 1
C35A C 0.7222(12) 0.5958(12) 0.6668(9) 0.061(5) Uani 0.355(6) 1 d D U P A 2
H35D H 0.7496 0.6321 0.6803 0.074 Uiso 0.355(6) 1 calc R . P A 2
F1 F 1.07590(16) 0.93218(14) 0.59230(14) 0.0597(6) Uani 1 1 d . . . . .
F2 F 0.98040(17) 1.00528(14) 0.69288(12) 0.0544(5) Uani 1 1 d . . . . .
F3 F 0.95609(19) 1.05364(13) 0.58032(12) 0.0586(6) Uani 1 1 d . . . . .
F4 F 1.25946(16) 0.63831(16) 0.66898(16) 0.0670(6) Uani 1 1 d . . . . .
F5 F 0.6329(2) 0.43126(15) 0.92936(15) 0.0709(7) Uani 1 1 d . . . . .
F6 F 0.7568(2) 0.79597(17) 0.55564(16) 0.0709(7) Uani 1 1 d . . . . .
F7 F 1.31306(16) 0.49387(18) 0.67453(18) 0.0773(8) Uani 1 1 d . . . . .
F8 F 1.05569(17) 0.57198(19) 1.02023(15) 0.0753(8) Uani 1 1 d . . . . .
F9 F 1.24874(17) 0.5556(2) 0.78129(15) 0.0807(8) Uani 1 1 d . . . . .
F10 F 0.9179(2) 0.56334(19) 1.10108(18) 0.0881(9) Uani 1 1 d . . . . .
F11 F 0.6234(3) 0.45950(19) 1.03682(16) 0.0874(9) Uani 1 1 d . . . . .
F12 F 0.9412(2) 0.4068(2) 0.70281(19) 0.0889(9) Uani 1 1 d . . . . .
F13 F 0.39555(17) 0.75177(18) 0.9328(3) 0.1146(15) Uani 1 1 d . . . . .
F14 F 0.4499(2) 0.8491(2) 0.9467(2) 0.0987(10) Uani 1 1 d . . . . .
F15 F 0.4673(2) 0.8335(2) 0.8331(2) 0.0947(10) Uani 1 1 d . . . . .
F16 F 0.7677(2) 0.41325(18) 0.9511(3) 0.1352(19) Uani 1 1 d . . . . .
F17 F 0.6481(2) 0.9140(3) 0.6016(2) 0.1260(17) Uani 1 1 d . . . . .
F18 F 0.9878(4) 0.4848(3) 0.5895(2) 0.1181(14) Uani 1 1 d . . . . .
F19 F 0.7760(4) 0.9210(3) 0.4996(2) 0.1236(15) Uani 1 1 d . . . . .
F20 F 0.7561(4) 1.00672(17) 0.9516(2) 0.1158(14) Uani 1 1 d . . . . .
F21 F 0.9823(4) 0.6552(2) 1.1126(2) 0.1311(18) Uani 1 1 d . . . . .
F22 F 1.0951(3) 0.3739(2) 0.6284(3) 0.1284(17) Uani 1 1 d . . . . .
F23 F 0.7700(6) 0.9602(3) 1.0629(4) 0.254(5) Uani 1 1 d . . . . .
F24 F 0.6523(4) 0.9522(3) 1.0317(4) 0.202(3) Uani 1 1 d . . . . .
C36 C 0.9155(2) 0.67611(19) 0.94032(16) 0.0294(6) Uani 1 1 d . . . . .
H36 H 0.9518 0.6163 0.9261 0.035 Uiso 1 1 calc R . . . .
C37 C 0.6577(2) 0.74241(19) 0.86020(17) 0.0313(6) Uani 1 1 d . . . . .
H37 H 0.6515 0.8045 0.8393 0.038 Uiso 1 1 calc R . . . .
C38 C 0.86530(19) 0.74002(18) 0.89051(15) 0.0260(5) Uani 1 1 d . . . . .
C39 C 0.7538(2) 0.68098(18) 0.85331(15) 0.0274(5) Uani 1 1 d . . . . .
C40 C 0.5708(2) 0.7158(2) 0.89658(19) 0.0347(6) Uani 1 1 d . . . . .
C41 C 0.8495(2) 0.79736(18) 0.74223(15) 0.0267(5) Uani 1 1 d . . . . .
C42 C 0.7968(2) 0.80674(19) 0.69153(17) 0.0320(6) Uani 1 1 d . . . . .
H42 H 0.7574 0.7675 0.7033 0.038 Uiso 1 1 calc R . . . .
C43 C 0.9068(2) 0.85660(18) 0.72098(16) 0.0295(6) Uani 1 1 d . . . . .
H43 H 0.9439 0.8528 0.7535 0.035 Uiso 1 1 calc R . . . .
C44 C 0.9545(2) 0.63186(18) 0.77131(16) 0.0294(6) Uani 1 1 d . . . . .
C45 C 1.0520(2) 0.62667(19) 0.76255(17) 0.0324(6) Uani 1 1 d . . . . .
H45 H 1.0611 0.6678 0.7865 0.039 Uiso 1 1 calc R . . . .
C46 C 0.9142(2) 0.6967(2) 1.00967(18) 0.0358(6) Uani 1 1 d . . . . .
C47 C 0.6706(2) 0.5638(2) 0.92380(19) 0.0376(7) Uani 1 1 d . . . . .
C48 C 0.9112(2) 0.92136(19) 0.65308(17) 0.0347(6) Uani 1 1 d . . . . .
C49 C 0.7570(2) 0.59076(19) 0.88790(17) 0.0321(6) Uani 1 1 d . . . . .
H49 H 0.8202 0.5469 0.8867 0.039 Uiso 1 1 calc R . . . .
C50 C 0.8003(2) 0.8720(2) 0.62402(18) 0.0377(7) Uani 1 1 d . . . . .
C51 C 0.5761(2) 0.6264(2) 0.92821(19) 0.0382(7) Uani 1 1 d . . . . .
H51 H 0.5170 0.6079 0.9523 0.046 Uiso 1 1 calc R . . . .
C52 C 0.8131(2) 0.8260(2) 0.91533(17) 0.0349(6) Uani 1 1 d . . . . .
H52 H 0.7780 0.8718 0.8834 0.042 Uiso 1 1 calc R . . . .
C53 C 1.1365(2) 0.5625(2) 0.71942(19) 0.0409(7) Uani 1 1 d . . . . .
C54 C 0.8571(2) 0.9302(2) 0.60450(17) 0.0391(7) Uani 1 1 d . . . . .
H54 H 0.8590 0.9750 0.5591 0.047 Uiso 1 1 calc R . . . .
C55 C 0.9800(3) 0.9779(2) 0.62975(19) 0.0446(8) Uani 1 1 d . . . . .
C56 C 0.9462(2) 0.5705(2) 0.73413(18) 0.0380(7) Uani 1 1 d . . . . .
H56 H 0.8812 0.5727 0.7377 0.046 Uiso 1 1 calc R . . . .
C57 C 0.8103(3) 0.8476(2) 0.9849(2) 0.0497(9) Uani 1 1 d . . . . .
C58 C 0.7436(3) 0.8762(2) 0.5720(2) 0.0506(9) Uani 1 1 d . . . . .
C59 C 0.6765(3) 0.4665(2) 0.9592(3) 0.0539(9) Uani 1 1 d . . . . .
C60 C 0.4711(3) 0.7853(2) 0.9013(3) 0.0523(9) Uani 1 1 d . . . . .
C61 C 0.9674(3) 0.6239(2) 1.0609(2) 0.0465(8) Uani 1 1 d . . . . .
C62 C 0.8617(3) 0.7827(2) 1.0328(2) 0.0456(8) Uani 1 1 d . . . . .
H62 H 0.8606 0.7971 1.0802 0.055 Uiso 1 1 calc R . . . .
C63 C 1.2388(2) 0.5621(3) 0.7110(2) 0.0500(9) Uani 1 1 d . . . . .
C64 C 1.1268(3) 0.5013(2) 0.6841(2) 0.0490(9) Uani 1 1 d . . . . .
H64 H 1.1844 0.4573 0.6554 0.059 Uiso 1 1 calc R . . . .
C65 C 1.0306(3) 0.5056(2) 0.6916(2) 0.0482(8) Uani 1 1 d . . . . .
C66 C 1.0139(4) 0.4432(3) 0.6537(3) 0.0725(14) Uani 1 1 d . . . . .
C68 C 0.7480(5) 0.9406(3) 1.0096(3) 0.0889(19) Uani 1 1 d . . . . .
B1 B 0.8558(2) 0.7130(2) 0.81458(18) 0.0268(6) Uani 1 1 d . . . . .
C5 C 1.2177(10) 0.7836(12) 0.8573(8) 0.172(6) Uani 0.75 1 d . . P B 3
H5A H 1.2567 0.7266 0.8817 0.206 Uiso 0.75 1 calc R . P B 3
H5B H 1.2119 0.8355 0.8811 0.206 Uiso 0.75 1 calc R . P B 3
O67 O 1.0993(4) 0.8089(4) 0.8018(4) 0.0950(15) Uani 0.75 1 d . . P B 3
C69 C 1.1811(5) 0.8332(5) 0.7436(5) 0.087(2) Uani 0.75 1 d . . P B 3
H69A H 1.1644 0.9004 0.7324 0.104 Uiso 0.75 1 calc R . P B 3
H69B H 1.1982 0.8089 0.6937 0.104 Uiso 0.75 1 calc R . P B 3
C70 C 1.2662(6) 0.7954(6) 0.7727(6) 0.101(3) Uani 0.75 1 d . . P B 3
H70A H 1.3107 0.7365 0.7527 0.121 Uiso 0.75 1 calc R . P B 3
H70B H 1.3060 0.8382 0.7570 0.121 Uiso 0.75 1 calc R . P B 3
C71 C 1.1219(9) 0.7793(12) 0.8699(6) 0.160(6) Uani 0.75 1 d . . P B 3
H71A H 1.1203 0.7157 0.8887 0.192 Uiso 0.75 1 calc R . P B 3
H71B H 1.0709 0.8176 0.9118 0.192 Uiso 0.75 1 calc R . P B 3


_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
Fe01 N1 2.131(2) 2_666 ?
Fe01 N2 2.084(2) . ?
Fe01 N3 2.288(3) . ?
Fe01 N4 2.201(2) . ?
Fe01 N5 2.188(3) . ?
Fe01 N6 2.323(3) . ?
N1 Fe01 2.131(2) 2_666 ?
N1 C2 1.315(4) . ?
N1 C22 1.409(10) . ?
N1 C30A 1.497(15) . ?
N2 C3 1.348(3) . ?
N2 C28 1.427(15) . ?
N2 C34A 1.48(3) . ?
N3 C11 1.465(5) . ?
N3 C17 1.481(5) . ?
N3 C19 1.482(4) . ?
N4 C12 1.340(4) . ?
N4 C16 1.341(4) . ?
N5 C4 1.338(5) . ?
N5 C18 1.327(5) . ?
N6 C6 1.338(4) . ?
N6 C10 1.330(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(4) . ?
C1 C3 1.381(4) . ?
C1A H1A 0.9500 . ?
C1A C1C 1.368(7) . ?
C1A C12 1.390(5) . ?
C1C H1C 0.9500 . ?
C1C C15 1.378(6) . ?
C1D H1D 0.9500 . ?
C1D C10 1.402(5) . ?
C1D C14 1.354(7) . ?
C1E H1E 0.9500 . ?
C1E C18 1.404(6) . ?
C1E C20 1.373(9) . ?
C2 C3 1.496(4) 2_666 ?
C3 C2 1.497(4) 2_666 ?
C4 H4 0.9500 . ?
C4 C21 1.379(6) . ?
C6 C13 1.398(5) . ?
C6 C19 1.490(6) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.511(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.383(5) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.505(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.327(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(9) . ?
C22 C27 1.392(12) . ?
C22A H22A 0.9500 . ?
C22A C29A 1.333(19) . ?
C22A C34A 1.43(3) . ?
C23 C24 1.426(11) . ?
C23 C35 1.471(9) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.384(10) . ?
C23A C30A 1.371(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.352(13) . ?
C24A H24A 0.9500 . ?
C24A C35A 1.384(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(14) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25A C26A 1.514(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(9) . ?
C26A C28A 1.390(13) . ?
C26A C30A 1.380(13) . ?
C27 H27 0.9500 . ?
C27A C31A 1.35(3) . ?
C27A C33A 1.48(2) . ?
C27A C34A 1.36(3) . ?
C28 C29 1.414(12) . ?
C28 C33 1.369(13) . ?
C28A H28A 0.9500 . ?
C28A C35A 1.380(15) . ?
C29 C30 1.377(10) . ?
C29 C34 1.529(7) . ?
C29A H29A 0.9500 . ?
C29A C32A 1.39(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.417(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.356(10) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.384(12) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.20(4) . ?
C33 H33 0.9500 . ?
C33A H33A 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35A H35D 0.9500 . ?
F1 C55 1.342(4) . ?
F2 C55 1.342(4) . ?
F3 C55 1.339(4) . ?
F4 C63 1.336(4) . ?
F5 C59 1.331(5) . ?
F6 C58 1.312(5) . ?
F7 C63 1.329(4) . ?
F8 C61 1.319(4) . ?
F9 C63 1.335(5) . ?
F10 C61 1.335(5) . ?
F11 C59 1.334(5) . ?
F12 C66 1.339(5) . ?
F13 C60 1.307(4) . ?
F14 C60 1.346(5) . ?
F15 C60 1.305(5) . ?
F16 C59 1.299(4) . ?
F17 C58 1.287(5) . ?
F18 C66 1.330(7) . ?
F19 C58 1.336(5) . ?
F20 C68 1.298(7) . ?
F21 C61 1.303(4) . ?
F22 C66 1.325(5) . ?
F23 C68 1.288(6) . ?
F24 C68 1.298(9) . ?
C36 H36 0.9500 . ?
C36 C38 1.400(4) . ?
C36 C46 1.387(4) . ?
C37 H37 0.9500 . ?
C37 C39 1.400(4) . ?
C37 C40 1.393(4) . ?
C38 C52 1.393(4) . ?
C38 B1 1.633(4) . ?
C39 C49 1.407(4) . ?
C39 B1 1.641(4) . ?
C40 C51 1.380(4) . ?
C40 C60 1.491(4) . ?
C41 C42 1.400(4) . ?
C41 C43 1.397(4) . ?
C41 B1 1.639(4) . ?
C42 H42 0.9500 . ?
C42 C50 1.400(4) . ?
C43 H43 0.9500 . ?
C43 C48 1.400(4) . ?
C44 C45 1.397(4) . ?
C44 C56 1.391(4) . ?
C44 B1 1.640(4) . ?
C45 H45 0.9500 . ?
C45 C53 1.398(4) . ?
C46 C61 1.496(4) . ?
C46 C62 1.381(5) . ?
C47 C49 1.389(4) . ?
C47 C51 1.394(4) . ?
C47 C59 1.504(5) . ?
C48 C54 1.386(5) . ?
C48 C55 1.495(5) . ?
C49 H49 0.9500 . ?
C50 C54 1.382(5) . ?
C50 C58 1.495(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C57 1.388(5) . ?
C53 C63 1.494(5) . ?
C53 C64 1.376(5) . ?
C54 H54 0.9500 . ?
C56 H56 0.9500 . ?
C56 C65 1.398(4) . ?
C57 C62 1.391(5) . ?
C57 C68 1.503(5) . ?
C62 H62 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.388(6) . ?
C65 C66 1.489(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C70 1.431(16) . ?
C5 C71 1.403(14) . ?
O67 C69 1.391(9) . ?
O67 C71 1.353(12) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.456(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?

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
N1 Fe01 N3 104.43(9) 2_666 . ?
N1 Fe01 N4 89.19(9) 2_666 . ?
N1 Fe01 N5 92.23(9) 2_666 . ?
N1 Fe01 N6 169.41(9) 2_666 . ?
N2 Fe01 N1 77.83(9) . 2_666 ?
N2 Fe01 N3 177.69(9) . . ?
N2 Fe01 N4 106.65(9) . . ?
N2 Fe01 N5 104.20(10) . . ?
N2 Fe01 N6 100.86(9) . . ?
N3 Fe01 N6 76.83(10) . . ?
N4 Fe01 N3 74.01(10) . . ?
N4 Fe01 N6 101.20(9) . . ?
N5 Fe01 N3 75.37(11) . . ?
N5 Fe01 N4 148.69(11) . . ?
N5 Fe01 N6 77.84(9) . . ?
C2 N1 Fe01 115.43(17) . 2_666 ?
C2 N1 C22 117.3(4) . . ?
C2 N1 C30A 117.9(6) . . ?
C22 N1 Fe01 126.8(4) . 2_666 ?
C30A N1 Fe01 124.6(6) . 2_666 ?
C3 N2 Fe01 115.52(17) . . ?
C3 N2 C28 118.0(6) . . ?
C3 N2 C34A 114.6(9) . . ?
C28 N2 Fe01 126.0(5) . . ?
C34A N2 Fe01 127.9(10) . . ?
C11 N3 Fe01 108.40(19) . . ?
C11 N3 C17 112.3(3) . . ?
C11 N3 C19 109.7(3) . . ?
C17 N3 Fe01 108.4(2) . . ?
C17 N3 C19 112.0(3) . . ?
C19 N3 Fe01 105.8(2) . . ?
C12 N4 Fe01 117.3(2) . . ?
C12 N4 C16 118.0(3) . . ?
C16 N4 Fe01 124.3(2) . . ?
C4 N5 Fe01 123.1(3) . . ?
C18 N5 Fe01 118.4(3) . . ?
C18 N5 C4 118.4(3) . . ?
C6 N6 Fe01 109.9(2) . . ?
C10 N6 Fe01 124.2(2) . . ?
C10 N6 C6 117.3(3) . . ?
C2 C1 H1 118.7 . . ?
C3 C1 H1 118.7 . . ?
C3 C1 C2 122.6(2) . . ?
C1C C1A H1A 120.4 . . ?
C1C C1A C12 119.2(4) . . ?
C12 C1A H1A 120.4 . . ?
C1A C1C H1C 120.3 . . ?
C1A C1C C15 119.4(3) . . ?
C15 C1C H1C 120.3 . . ?
C10 C1D H1D 120.6 . . ?
C14 C1D H1D 120.6 . . ?
C14 C1D C10 118.7(4) . . ?
C18 C1E H1E 120.3 . . ?
C20 C1E H1E 120.3 . . ?
C20 C1E C18 119.4(5) . . ?
N1 C2 C1 125.1(2) . . ?
N1 C2 C3 115.4(2) . 2_666 ?
C1 C2 C3 119.5(2) . 2_666 ?
N2 C3 C1 126.4(2) . . ?
N2 C3 C2 115.8(2) . 2_666 ?
C1 C3 C2 117.8(2) . 2_666 ?
N5 C4 H4 118.6 . . ?
N5 C4 C21 122.7(5) . . ?
C21 C4 H4 118.6 . . ?
N6 C6 C13 122.0(4) . . ?
N6 C6 C19 114.8(3) . . ?
C13 C6 C19 123.1(3) . . ?
N6 C10 C1D 123.4(4) . . ?
N6 C10 H10 118.3 . . ?
C1D C10 H10 118.3 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 C12 110.8(3) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N4 C12 C1A 122.0(3) . . ?
N4 C12 C11 116.5(3) . . ?
C1A C12 C11 121.3(3) . . ?
C6 C13 H13 120.2 . . ?
C14 C13 C6 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C1D C14 C13 118.8(3) . . ?
C1D C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C1C C15 H15 120.8 . . ?
C1C C15 C16 118.3(4) . . ?
C16 C15 H15 120.8 . . ?
N4 C16 C15 123.0(3) . . ?
N4 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
N3 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
N3 C17 C18 112.4(3) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
N5 C18 C1E 120.6(4) . . ?
N5 C18 C17 116.1(3) . . ?
C1E C18 C17 123.1(4) . . ?
N3 C19 C6 112.2(3) . . ?
N3 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
C6 C19 H19A 109.2 . . ?
C6 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C1E C20 H20 120.3 . . ?
C21 C20 C1E 119.3(4) . . ?
C21 C20 H20 120.3 . . ?
C4 C21 H21 120.2 . . ?
C20 C21 C4 119.5(6) . . ?
C20 C21 H21 120.2 . . ?
C23 C22 N1 118.4(7) . . ?
C27 C22 N1 122.0(6) . . ?
C27 C22 C23 119.6(8) . . ?
C29A C22A H22A 119.1 . . ?
C29A C22A C34A 122(2) . . ?
C34A C22A H22A 119.1 . . ?
C22 C23 C24 117.1(7) . . ?
C22 C23 C35 123.5(6) . . ?
C24 C23 C35 119.4(7) . . ?
C24A C23A H23A 119.1 . . ?
C30A C23A H23A 119.1 . . ?
C30A C23A C24A 121.8(13) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.5(9) . . ?
C25 C24 H24 119.2 . . ?
C23A C24A H24A 121.4 . . ?
C35A C24A C23A 117.2(12) . . ?
C35A C24A H24A 121.4 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(10) . . ?
C26 C25 H25 119.3 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C26A C25A H25A 109.5 . . ?
C26A C25A H25B 109.5 . . ?
C26A C25A H25C 109.5 . . ?
C25 C26 H26 120.8 . . ?
C25 C26 C27 118.4(7) . . ?
C27 C26 H26 120.8 . . ?
C28A C26A C25A 122.8(13) . . ?
C30A C26A C25A 121.2(10) . . ?
C30A C26A C28A 116.0(14) . . ?
C22 C27 H27 119.1 . . ?
C26 C27 C22 121.9(7) . . ?
C26 C27 H27 119.1 . . ?
C31A C27A C33A 126.3(19) . . ?
C31A C27A C34A 121.0(18) . . ?
C34A C27A C33A 113(2) . . ?
C29 C28 N2 120.9(8) . . ?
C33 C28 N2 120.9(9) . . ?
C33 C28 C29 118.1(11) . . ?
C26A C28A H28A 118.7 . . ?
C35A C28A C26A 122.6(18) . . ?
C35A C28A H28A 118.7 . . ?
C28 C29 C34 123.3(7) . . ?
C30 C29 C28 119.8(8) . . ?
C30 C29 C34 116.9(6) . . ?
C22A C29A H29A 122.1 . . ?
C22A C29A C32A 116(2) . . ?
C32A C29A H29A 122.1 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(7) . . ?
C31 C30 H30 119.7 . . ?
C23A C30A N1 121.2(9) . . ?
C23A C30A C26A 121.9(14) . . ?
C26A C30A N1 116.9(10) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(7) . . ?
C32 C31 H31 120.5 . . ?
C27A C31A H31A 109.5 . . ?
C27A C31A H31B 109.5 . . ?
C27A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.3(5) . . ?
C33 C32 H32 119.8 . . ?
C29A C32A H32A 117.4 . . ?
C33A C32A C29A 125(2) . . ?
C33A C32A H32A 117.4 . . ?
C28 C33 C32 122.2(9) . . ?
C28 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C27A C33A H33A 118.2 . . ?
C32A C33A C27A 124(2) . . ?
C32A C33A H33A 118.2 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C22A C34A N2 120.8(19) . . ?
C27A C34A N2 118.3(18) . . ?
C27A C34A C22A 121(2) . . ?
C23 C35 H35A 109.5 . . ?
C23 C35 H35B 109.5 . . ?
C23 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24A C35A H35D 119.8 . . ?
C28A C35A C24A 120.4(15) . . ?
C28A C35A H35D 119.8 . . ?
C38 C36 H36 118.7 . . ?
C46 C36 H36 118.7 . . ?
C46 C36 C38 122.5(3) . . ?
C39 C37 H37 118.8 . . ?
C40 C37 H37 118.8 . . ?
C40 C37 C39 122.5(3) . . ?
C36 C38 B1 122.6(2) . . ?
C52 C38 C36 115.6(3) . . ?
C52 C38 B1 121.4(2) . . ?
C37 C39 C49 115.6(2) . . ?
C37 C39 B1 122.6(2) . . ?
C49 C39 B1 121.6(2) . . ?
C37 C40 C60 119.2(3) . . ?
C51 C40 C37 120.8(3) . . ?
C51 C40 C60 120.0(3) . . ?
C42 C41 B1 121.6(2) . . ?
C43 C41 C42 115.9(2) . . ?
C43 C41 B1 121.9(2) . . ?
C41 C42 H42 118.9 . . ?
C41 C42 C50 122.3(3) . . ?
C50 C42 H42 118.9 . . ?
C41 C43 H43 119.0 . . ?
C41 C43 C48 121.9(3) . . ?
C48 C43 H43 119.0 . . ?
C45 C44 B1 121.7(3) . . ?
C56 C44 C45 116.4(3) . . ?
C56 C44 B1 121.6(3) . . ?
C44 C45 H45 119.2 . . ?
C44 C45 C53 121.6(3) . . ?
C53 C45 H45 119.2 . . ?
C36 C46 C61 119.3(3) . . ?
C62 C46 C36 120.6(3) . . ?
C62 C46 C61 120.1(3) . . ?
C49 C47 C51 120.8(3) . . ?
C49 C47 C59 120.8(3) . . ?
C51 C47 C59 118.3(3) . . ?
C43 C48 C55 119.5(3) . . ?
C54 C48 C43 121.0(3) . . ?
C54 C48 C55 119.3(3) . . ?
C39 C49 H49 119.0 . . ?
C47 C49 C39 122.1(3) . . ?
C47 C49 H49 119.0 . . ?
C42 C50 C58 118.9(3) . . ?
C54 C50 C42 120.7(3) . . ?
C54 C50 C58 120.3(3) . . ?
C40 C51 C47 118.2(3) . . ?
C40 C51 H51 120.9 . . ?
C47 C51 H51 120.9 . . ?
C38 C52 H52 118.7 . . ?
C57 C52 C38 122.6(3) . . ?
C57 C52 H52 118.7 . . ?
C45 C53 C63 118.8(3) . . ?
C64 C53 C45 121.1(3) . . ?
C64 C53 C63 120.1(3) . . ?
C48 C54 H54 120.9 . . ?
C50 C54 C48 118.1(3) . . ?
C50 C54 H54 120.9 . . ?
F1 C55 F2 106.2(3) . . ?
F1 C55 C48 112.1(3) . . ?
F2 C55 C48 112.4(3) . . ?
F3 C55 F1 106.1(3) . . ?
F3 C55 F2 106.3(3) . . ?
F3 C55 C48 113.3(3) . . ?
C44 C56 H56 118.9 . . ?
C44 C56 C65 122.1(3) . . ?
C65 C56 H56 118.9 . . ?
C52 C57 C62 120.4(3) . . ?
C52 C57 C68 119.3(3) . . ?
C62 C57 C68 120.2(3) . . ?
F6 C58 F19 102.5(3) . . ?
F6 C58 C50 113.2(3) . . ?
F17 C58 F6 107.2(4) . . ?
F17 C58 F19 107.6(4) . . ?
F17 C58 C50 113.4(3) . . ?
F19 C58 C50 112.2(3) . . ?
F5 C59 F11 102.3(3) . . ?
F5 C59 C47 111.9(3) . . ?
F11 C59 C47 112.1(3) . . ?
F16 C59 F5 108.9(4) . . ?
F16 C59 F11 107.1(4) . . ?
F16 C59 C47 113.8(3) . . ?
F13 C60 F14 105.6(4) . . ?
F13 C60 C40 113.8(3) . . ?
F14 C60 C40 111.3(3) . . ?
F15 C60 F13 108.7(4) . . ?
F15 C60 F14 102.7(3) . . ?
F15 C60 C40 113.8(3) . . ?
F8 C61 F10 102.2(3) . . ?
F8 C61 C46 113.7(3) . . ?
F10 C61 C46 112.1(3) . . ?
F21 C61 F8 107.0(3) . . ?
F21 C61 F10 107.5(4) . . ?
F21 C61 C46 113.6(3) . . ?
C46 C62 C57 118.3(3) . . ?
C46 C62 H62 120.8 . . ?
C57 C62 H62 120.8 . . ?
F4 C63 C53 112.3(3) . . ?
F7 C63 F4 105.9(3) . . ?
F7 C63 F9 106.1(3) . . ?
F7 C63 C53 113.7(3) . . ?
F9 C63 F4 105.9(4) . . ?
F9 C63 C53 112.4(3) . . ?
C53 C64 H64 120.9 . . ?
C53 C64 C65 118.2(3) . . ?
C65 C64 H64 120.9 . . ?
C56 C65 C66 118.0(3) . . ?
C64 C65 C56 120.5(3) . . ?
C64 C65 C66 121.4(3) . . ?
F12 C66 C65 112.9(4) . . ?
F18 C66 F12 106.4(5) . . ?
F18 C66 C65 112.5(4) . . ?
F22 C66 F12 106.2(4) . . ?
F22 C66 F18 104.9(4) . . ?
F22 C66 C65 113.3(4) . . ?
F20 C68 C57 114.1(4) . . ?
F23 C68 F20 105.6(6) . . ?
F23 C68 F24 111.1(6) . . ?
F23 C68 C57 113.3(4) . . ?
F24 C68 F20 99.8(5) . . ?
F24 C68 C57 112.0(5) . . ?
C38 B1 C39 103.7(2) . . ?
C38 B1 C41 112.8(2) . . ?
C38 B1 C44 113.0(2) . . ?
C41 B1 C39 112.7(2) . . ?
C41 B1 C44 103.3(2) . . ?
C44 B1 C39 111.6(2) . . ?
H5A C5 H5B 108.6 . . ?
C70 C5 H5A 110.4 . . ?
C70 C5 H5B 110.4 . . ?
C71 C5 H5A 110.4 . . ?
C71 C5 H5B 110.4 . . ?
C71 C5 C70 106.4(9) . . ?
C71 O67 C69 106.9(6) . . ?
O67 C69 H69A 110.0 . . ?
O67 C69 H69B 110.0 . . ?
O67 C69 C70 108.4(7) . . ?
H69A C69 H69B 108.4 . . ?
C70 C69 H69A 110.0 . . ?
C70 C69 H69B 110.0 . . ?
C5 C70 C69 102.3(8) . . ?
C5 C70 H70A 111.3 . . ?
C5 C70 H70B 111.3 . . ?
C69 C70 H70A 111.3 . . ?
C69 C70 H70B 111.3 . . ?
H70A C70 H70B 109.2 . . ?
C5 C71 H71A 109.5 . . ?
C5 C71 H71B 109.5 . . ?
O67 C71 C5 110.5(9) . . ?
O67 C71 H71A 109.5 . . ?
O67 C71 H71B 109.5 . . ?
H71A C71 H71B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 N1 C2 C1 179.1(2) 2_666 . . . ?
Fe01 N1 C2 C3 -1.1(3) 2_666 . . 2_666 ?
Fe01 N1 C22 C23 101.1(7) 2_666 . . . ?
Fe01 N1 C22 C27 -76.1(8) 2_666 . . . ?
Fe01 N1 C30A C23A 80.7(13) 2_666 . . . ?
Fe01 N1 C30A C26A -98.8(11) 2_666 . . . ?
Fe01 N2 C3 C1 -177.6(2) . . . . ?
Fe01 N2 C3 C2 1.7(3) . . . 2_666 ?
Fe01 N2 C28 C29 -117.0(9) . . . . ?
Fe01 N2 C28 C33 60.6(12) . . . . ?
Fe01 N2 C34A C22A -102.8(18) . . . . ?
Fe01 N2 C34A C27A 75(2) . . . . ?
Fe01 N3 C11 C12 38.6(3) . . . . ?
Fe01 N3 C17 C18 -33.2(4) . . . . ?
Fe01 N3 C19 C6 41.2(4) . . . . ?
Fe01 N4 C12 C1A 175.0(2) . . . . ?
Fe01 N4 C12 C11 -0.1(4) . . . . ?
Fe01 N4 C16 C15 -172.4(2) . . . . ?
Fe01 N5 C4 C21 -175.4(4) . . . . ?
Fe01 N5 C18 C1E 175.0(3) . . . . ?
Fe01 N5 C18 C17 -9.0(4) . . . . ?
Fe01 N6 C6 C13 -146.4(3) . . . . ?
Fe01 N6 C6 C19 33.9(3) . . . . ?
Fe01 N6 C10 C1D 142.3(3) . . . . ?
N1 C22 C23 C24 -175.6(6) . . . . ?
N1 C22 C23 C35 6.2(10) . . . . ?
N1 C22 C27 C26 175.2(6) . . . . ?
N2 C28 C29 C30 178.1(8) . . . . ?
N2 C28 C29 C34 -1.2(14) . . . . ?
N2 C28 C33 C32 -176.7(8) . . . . ?
N3 C11 C12 N4 -27.0(4) . . . . ?
N3 C11 C12 C1A 157.8(3) . . . . ?
N3 C17 C18 N5 29.3(5) . . . . ?
N3 C17 C18 C1E -154.7(4) . . . . ?
N5 C4 C21 C20 0.7(9) . . . . ?
N6 C6 C13 C14 -0.7(5) . . . . ?
N6 C6 C19 N3 -53.8(4) . . . . ?
C1A C1C C15 C16 1.2(5) . . . . ?
C1C C1A C12 N4 -2.6(5) . . . . ?
C1C C1A C12 C11 172.3(3) . . . . ?
C1C C15 C16 N4 -1.5(5) . . . . ?
C1E C20 C21 C4 -0.6(10) . . . . ?
C2 N1 C22 C23 -87.1(7) . . . . ?
C2 N1 C22 C27 95.7(7) . . . . ?
C2 N1 C30A C23A -82.2(13) . . . . ?
C2 N1 C30A C26A 98.3(11) . . . . ?
C2 C1 C3 N2 -178.3(2) . . . . ?
C2 C1 C3 C2 2.4(4) . . . 2_666 ?
C3 N2 C28 C29 71.4(10) . . . . ?
C3 N2 C28 C33 -111.0(11) . . . . ?
C3 N2 C34A C22A 60(2) . . . . ?
C3 N2 C34A C27A -121.3(16) . . . . ?
C3 C1 C2 N1 177.4(3) . . . . ?
C3 C1 C2 C3 -2.4(4) . . . 2_666 ?
C4 N5 C18 C1E -0.6(5) . . . . ?
C4 N5 C18 C17 175.5(3) . . . . ?
C6 N6 C10 C1D -2.2(5) . . . . ?
C6 C13 C14 C1D -2.3(6) . . . . ?
C10 N6 C6 C13 2.9(5) . . . . ?
C10 N6 C6 C19 -176.8(3) . . . . ?
C10 C1D C14 C13 3.0(6) . . . . ?
C11 N3 C17 C18 -152.9(3) . . . . ?
C11 N3 C19 C6 157.9(3) . . . . ?
C12 N4 C16 C15 -0.3(4) . . . . ?
C12 C1A C1C C15 0.7(5) . . . . ?
C13 C6 C19 N3 126.6(4) . . . . ?
C14 C1D C10 N6 -0.7(6) . . . . ?
C16 N4 C12 C1A 2.4(4) . . . . ?
C16 N4 C12 C11 -172.8(3) . . . . ?
C17 N3 C11 C12 158.3(3) . . . . ?
C17 N3 C19 C6 -76.7(4) . . . . ?
C18 N5 C4 C21 -0.1(7) . . . . ?
C18 C1E C20 C21 0.0(9) . . . . ?
C19 N3 C11 C12 -76.5(3) . . . . ?
C19 N3 C17 C18 83.1(4) . . . . ?
C19 C6 C13 C14 178.9(4) . . . . ?
C20 C1E C18 N5 0.6(7) . . . . ?
C20 C1E C18 C17 -175.1(4) . . . . ?
C22 N1 C2 C1 6.3(5) . . . . ?
C22 N1 C2 C3 -173.9(4) . . . 2_666 ?
C22 N1 C30A C23A -176(3) . . . . ?
C22 N1 C30A C26A 4.4(15) . . . . ?
C22 C23 C24 C25 -0.6(13) . . . . ?
C22A C29A C32A C33A -3(4) . . . . ?
C23 C22 C27 C26 -2.1(11) . . . . ?
C23 C24 C25 C26 -0.3(19) . . . . ?
C23A C24A C35A C28A 0(2) . . . . ?
C24 C25 C26 C27 0.0(18) . . . . ?
C24A C23A C30A N1 -178.6(9) . . . . ?
C24A C23A C30A C26A 1(2) . . . . ?
C25 C26 C27 C22 1.2(12) . . . . ?
C25A C26A C28A C35A -174.7(18) . . . . ?
C25A C26A C30A N1 -5.1(17) . . . . ?
C25A C26A C30A C23A 175.4(11) . . . . ?
C26A C28A C35A C24A -2(3) . . . . ?
C27 C22 C23 C24 1.7(10) . . . . ?
C27 C22 C23 C35 -176.4(6) . . . . ?
C28 N2 C3 C1 -5.2(5) . . . . ?
C28 N2 C3 C2 174.2(4) . . . 2_666 ?
C28 N2 C34A C22A 165(6) . . . . ?
C28 N2 C34A C27A -17(3) . . . . ?
C28 C29 C30 C31 -1.1(11) . . . . ?
C28A C26A C30A N1 176.7(15) . . . . ?
C28A C26A C30A C23A -3(2) . . . . ?
C29 C28 C33 C32 1.0(17) . . . . ?
C29 C30 C31 C32 0.2(11) . . . . ?
C29A C22A C34A N2 177.0(17) . . . . ?
C29A C22A C34A C27A -1(3) . . . . ?
C29A C32A C33A C27A 3(4) . . . . ?
C30 C31 C32 C33 1.3(11) . . . . ?
C30A N1 C2 C1 -16.5(6) . . . . ?
C30A N1 C2 C3 163.3(5) . . . 2_666 ?
C30A N1 C22 C23 9.7(19) . . . . ?
C30A N1 C22 C27 -168(3) . . . . ?
C30A C23A C24A C35A 0.4(18) . . . . ?
C30A C26A C28A C35A 4(3) . . . . ?
C31 C32 C33 C28 -1.9(14) . . . . ?
C31A C27A C33A C32A 178(2) . . . . ?
C31A C27A C34A N2 3(3) . . . . ?
C31A C27A C34A C22A -178.7(19) . . . . ?
C33 C28 C29 C30 0.5(14) . . . . ?
C33 C28 C29 C34 -178.9(9) . . . . ?
C33A C27A C34A N2 -177.0(16) . . . . ?
C33A C27A C34A C22A 1(3) . . . . ?
C34 C29 C30 C31 178.3(6) . . . . ?
C34A N2 C3 C1 17.0(11) . . . . ?
C34A N2 C3 C2 -163.6(11) . . . 2_666 ?
C34A N2 C28 C29 -14(3) . . . . ?
C34A N2 C28 C33 164(5) . . . . ?
C34A C22A C29A C32A 2(3) . . . . ?
C34A C27A C33A C32A -2(3) . . . . ?
C35 C23 C24 C25 177.6(10) . . . . ?
C36 C38 C52 C57 -0.2(5) . . . . ?
C36 C38 B1 C39 87.6(3) . . . . ?
C36 C38 B1 C41 -150.2(2) . . . . ?
C36 C38 B1 C44 -33.4(3) . . . . ?
C36 C46 C61 F8 41.5(5) . . . . ?
C36 C46 C61 F10 -73.7(4) . . . . ?
C36 C46 C61 F21 164.2(4) . . . . ?
C36 C46 C62 C57 0.0(5) . . . . ?
C37 C39 C49 C47 2.4(4) . . . . ?
C37 C39 B1 C38 88.1(3) . . . . ?
C37 C39 B1 C41 -34.2(4) . . . . ?
C37 C39 B1 C44 -149.9(3) . . . . ?
C37 C40 C51 C47 0.9(5) . . . . ?
C37 C40 C60 F13 176.5(4) . . . . ?
C37 C40 C60 F14 -64.3(4) . . . . ?
C37 C40 C60 F15 51.2(5) . . . . ?
C38 C36 C46 C61 178.4(3) . . . . ?
C38 C36 C46 C62 0.5(5) . . . . ?
C38 C52 C57 C62 0.7(6) . . . . ?
C38 C52 C57 C68 -177.0(4) . . . . ?
C39 C37 C40 C51 0.4(5) . . . . ?
C39 C37 C40 C60 -179.8(3) . . . . ?
C40 C37 C39 C49 -2.0(4) . . . . ?
C40 C37 C39 B1 -176.8(3) . . . . ?
C41 C42 C50 C54 0.3(4) . . . . ?
C41 C42 C50 C58 178.7(3) . . . . ?
C41 C43 C48 C54 1.0(4) . . . . ?
C41 C43 C48 C55 -175.2(3) . . . . ?
C42 C41 C43 C48 0.0(4) . . . . ?
C42 C41 B1 C38 -149.8(2) . . . . ?
C42 C41 B1 C39 -32.8(3) . . . . ?
C42 C41 B1 C44 87.8(3) . . . . ?
C42 C50 C54 C48 0.7(4) . . . . ?
C42 C50 C58 F6 -46.2(4) . . . . ?
C42 C50 C58 F17 76.2(5) . . . . ?
C42 C50 C58 F19 -161.6(3) . . . . ?
C43 C41 C42 C50 -0.6(4) . . . . ?
C43 C41 B1 C38 38.9(3) . . . . ?
C43 C41 B1 C39 155.9(2) . . . . ?
C43 C41 B1 C44 -83.5(3) . . . . ?
C43 C48 C54 C50 -1.3(4) . . . . ?
C43 C48 C55 F1 79.0(4) . . . . ?
C43 C48 C55 F2 -40.5(4) . . . . ?
C43 C48 C55 F3 -161.0(3) . . . . ?
C44 C45 C53 C63 178.7(3) . . . . ?
C44 C45 C53 C64 -0.4(5) . . . . ?
C44 C56 C65 C64 -0.9(5) . . . . ?
C44 C56 C65 C66 -179.8(4) . . . . ?
C45 C44 C56 C65 1.3(4) . . . . ?
C45 C44 B1 C38 -37.7(3) . . . . ?
C45 C44 B1 C39 -154.1(2) . . . . ?
C45 C44 B1 C41 84.5(3) . . . . ?
C45 C53 C63 F4 -65.0(4) . . . . ?
C45 C53 C63 F7 174.8(3) . . . . ?
C45 C53 C63 F9 54.3(4) . . . . ?
C45 C53 C64 C65 0.8(5) . . . . ?
C46 C36 C38 C52 -0.4(4) . . . . ?
C46 C36 C38 B1 -172.8(3) . . . . ?
C49 C39 B1 C38 -86.5(3) . . . . ?
C49 C39 B1 C41 151.3(3) . . . . ?
C49 C39 B1 C44 35.5(3) . . . . ?
C49 C47 C51 C40 -0.5(5) . . . . ?
C49 C47 C59 F5 -125.1(3) . . . . ?
C49 C47 C59 F11 120.6(4) . . . . ?
C49 C47 C59 F16 -1.2(6) . . . . ?
C51 C40 C60 F13 -3.6(6) . . . . ?
C51 C40 C60 F14 115.6(4) . . . . ?
C51 C40 C60 F15 -128.9(4) . . . . ?
C51 C47 C49 C39 -1.2(5) . . . . ?
C51 C47 C59 F5 55.1(5) . . . . ?
C51 C47 C59 F11 -59.2(5) . . . . ?
C51 C47 C59 F16 179.1(4) . . . . ?
C52 C38 B1 C39 -84.3(3) . . . . ?
C52 C38 B1 C41 37.9(3) . . . . ?
C52 C38 B1 C44 154.6(3) . . . . ?
C52 C57 C62 C46 -0.6(6) . . . . ?
C52 C57 C68 F20 -43.3(8) . . . . ?
C52 C57 C68 F23 -164.2(6) . . . . ?
C52 C57 C68 F24 69.1(7) . . . . ?
C53 C64 C65 C56 -0.2(5) . . . . ?
C53 C64 C65 C66 178.6(4) . . . . ?
C54 C48 C55 F1 -97.3(3) . . . . ?
C54 C48 C55 F2 143.2(3) . . . . ?
C54 C48 C55 F3 22.7(4) . . . . ?
C54 C50 C58 F6 132.3(3) . . . . ?
C54 C50 C58 F17 -105.4(4) . . . . ?
C54 C50 C58 F19 16.8(5) . . . . ?
C55 C48 C54 C50 174.9(3) . . . . ?
C56 C44 C45 C53 -0.7(4) . . . . ?
C56 C44 B1 C38 149.1(3) . . . . ?
C56 C44 B1 C39 32.7(3) . . . . ?
C56 C44 B1 C41 -88.6(3) . . . . ?
C56 C65 C66 F12 -46.9(6) . . . . ?
C56 C65 C66 F18 73.5(5) . . . . ?
C56 C65 C66 F22 -167.7(4) . . . . ?
C58 C50 C54 C48 -177.7(3) . . . . ?
C59 C47 C49 C39 179.1(3) . . . . ?
C59 C47 C51 C40 179.2(3) . . . . ?
C60 C40 C51 C47 -178.9(3) . . . . ?
C61 C46 C62 C57 -177.8(3) . . . . ?
C62 C46 C61 F8 -140.6(4) . . . . ?
C62 C46 C61 F10 104.2(4) . . . . ?
C62 C46 C61 F21 -17.9(5) . . . . ?
C62 C57 C68 F20 139.0(5) . . . . ?
C62 C57 C68 F23 18.1(9) . . . . ?
C62 C57 C68 F24 -108.5(6) . . . . ?
C63 C53 C64 C65 -178.3(3) . . . . ?
C64 C53 C63 F4 114.1(4) . . . . ?
C64 C53 C63 F7 -6.1(5) . . . . ?
C64 C53 C63 F9 -126.6(4) . . . . ?
C64 C65 C66 F12 134.3(4) . . . . ?
C64 C65 C66 F18 -105.3(5) . . . . ?
C64 C65 C66 F22 13.5(6) . . . . ?
C68 C57 C62 C46 177.1(5) . . . . ?
B1 C38 C52 C57 172.3(3) . . . . ?
B1 C39 C49 C47 177.3(3) . . . . ?
B1 C41 C42 C50 -172.4(3) . . . . ?
B1 C41 C43 C48 171.8(2) . . . . ?
B1 C44 C45 C53 -174.2(3) . . . . ?
B1 C44 C56 C65 174.8(3) . . . . ?
O67 C69 C70 C5 -22.8(11) . . . . ?
C69 O67 C71 C5 -0.2(16) . . . . ?
C70 C5 C71 O67 -14.5(19) . . . . ?
C71 C5 C70 C69 22.1(15) . . . . ?
C71 O67 C69 C70 14.7(11) . . . . ?

_smtbx_masks_special_details     ?
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
_smtbx_masks_void_content
1 0.000 0.000 0.000 539.5 43.3 ?

_olex2_submission_original_sample_id jd2-149
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_nmephco2barf
_database_code_depnum_ccdc_archive 'CCDC 1414651'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_audit_creation_date             2015-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        '[(TPyA)2 Co2 (NMePh)L2-] 2BArF'
_chemical_formula_moiety         'C70 H66 Co2 N12, 2(C32 H12 B F24)'
_chemical_formula_sum            'C134 H76 B2 Co2 F48 N12'
_chemical_formula_weight         2905.54
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.8476(4)
_cell_length_b                   15.9017(4)
_cell_length_c                   18.2100(5)
_cell_angle_alpha                75.560(2)
_cell_angle_beta                 67.648(2)
_cell_angle_gamma                68.820(2)
_cell_volume                     3676.40(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6533
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      64.980
_cell_measurement_theta_min      2.646
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.538
_exptl_absorpt_coefficient_mu    2.746
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0443 before and 0.0358 after correction.
The Ratio of minimum to maximum transmission is 0.9018.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dull bluish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.092
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18375
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.121
_diffrn_reflns_theta_min         2.646
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8612
_reflns_number_total             12190
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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 V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         12190
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.064
_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)+(0.1117P)²+1.1150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1936
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C34 \\sim C28A-C26A \\sim C28-C22 \\sim C29A-C30A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C28A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(C31A)=Sof(C32A)=
 Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=1-FVAR(1)
 Sof(C22)=Sof(H22B)=Sof(H22C)=Sof(H22D)=Sof(C23)=Sof(C24)=Sof(H24)=Sof(C25)=
 Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=FVAR(1)
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25A)=Sof(C26A)=Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=1-FVAR(2)
 Sof(C29)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C10(H10A,H10B), C16(H16A,H16B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22A(H22A), C23A(H23A),
 C24(H24), C24A(H24A), C25(H25), C25A(H25A), C26(H26), C27(H27), C30(H30),
 C31(H31), C32(H32), C32A(H32A), C33(H33), C33A(H33A), C34A(H34A), C35A(H35A),
 C37(H37), C39(H39), C41(H41), C45(H45), C47(H47), C49(H49), C54(H54), C56(H56),
  C58(H58), C62(H62), C64(H64), C66(H66)
5.c Idealised Me refined as rotating group:
 C22(H22B,H22C,H22D), C28A(H28A,H28B,H28C), C29(H29D,H29E,H29F), C29A(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co01 Co 0.86765(4) 0.70579(3) 0.85815(3) 0.03222(17) Uani 1 1 d . . . . .
F00A F 1.2501(3) 0.8015(2) 1.0582(2) 0.0862(10) Uani 1 1 d . . . . .
F00C F 1.4420(3) 0.4091(2) 1.2101(2) 0.0820(10) Uani 1 1 d . . . . .
F00F F 1.1470(3) 0.9255(3) 1.0980(2) 0.1089(14) Uani 1 1 d . . . . .
F00I F 1.4266(3) 0.5605(2) 1.6013(2) 0.1011(12) Uani 1 1 d . . . . .
F00J F 1.1463(3) 0.9587(2) 1.5188(2) 0.1085(13) Uani 1 1 d . . . . .
F00L F 1.4957(4) 0.4798(3) 1.0941(2) 0.1102(14) Uani 1 1 d . . . . .
F00M F 1.5996(3) 0.3714(2) 1.1429(3) 0.1202(17) Uani 1 1 d . . . . .
F00Q F 1.5630(3) 0.5782(3) 1.5246(2) 0.1122(14) Uani 1 1 d . . . . .
F00S F 1.1450(4) 0.4537(3) 1.5277(2) 0.1250(18) Uani 1 1 d . . . . .
F00X F 1.2710(4) 1.0073(2) 1.4629(3) 0.1131(14) Uani 1 1 d . . . . .
F00Z F 1.2797(4) 0.9223(3) 0.9975(2) 0.1164(15) Uani 1 1 d . . . . .
F01G F 1.2616(3) 0.4132(2) 1.4192(4) 0.178(3) Uani 1 1 d . . . . .
F01P F 1.2405(5) 0.9512(3) 1.5853(3) 0.176(3) Uani 1 1 d . . . . .
F01W F 0.9378(4) 0.8447(4) 1.4485(4) 0.170(3) Uani 1 1 d . . . . .
F002 F 1.4834(2) 1.00832(18) 1.19907(17) 0.0664(7) Uani 1 1 d . . . . .
F003 F 1.4630(2) 1.05500(16) 1.08375(16) 0.0711(8) Uani 1 1 d . . . . .
F004 F 1.5817(2) 0.93319(18) 1.09935(19) 0.0752(9) Uani 1 1 d . . . . .
F005 F 1.7579(2) 0.65236(19) 1.1792(2) 0.0767(9) Uani 1 1 d . . . . .
F007 F 1.7564(2) 0.5610(2) 1.28701(19) 0.0809(9) Uani 1 1 d . . . . .
F008 F 1.81905(19) 0.5098(2) 1.1744(2) 0.0808(9) Uani 1 1 d . . . . .
F009 F 1.1111(3) 0.44061(19) 1.43116(18) 0.0811(9) Uani 1 1 d . . . . .
F016 F 0.8918(2) 0.7561(2) 1.4193(4) 0.167(3) Uani 1 1 d . . . . .
F017 F 1.4816(5) 0.6545(3) 1.6223(3) 0.152(2) Uani 1 1 d . . . . .
F018 F 0.9639(3) 0.8466(3) 1.3349(3) 0.142(2) Uani 1 1 d . . . . .
N1 N 1.0987(2) 0.43702(18) 1.11143(16) 0.0316(6) Uani 1 1 d . . . . .
N2 N 0.9381(2) 0.68383(18) 0.94055(17) 0.0334(6) Uani 1 1 d . . . . .
N3 N 0.7861(3) 0.7368(2) 0.76762(19) 0.0483(9) Uani 1 1 d . . . . .
N4 N 0.7108(2) 0.71386(19) 0.92801(18) 0.0377(7) Uani 1 1 d . . . . .
N5 N 0.9899(3) 0.6880(2) 0.74624(18) 0.0475(9) Uani 1 1 d . . . . .
N6 N 0.8611(3) 0.8529(2) 0.80962(19) 0.0461(8) Uani 1 1 d . . . . .
C1 C 1.0175(3) 0.5645(2) 1.0300(2) 0.0297(7) Uani 1 1 d . . . . .
H1 H 1.0289 0.6072 1.0512 0.036 Uiso 1 1 calc R . . . .
C2 C 1.0498(2) 0.4715(2) 1.05894(18) 0.0272(7) Uani 1 1 d . . . . .
C3 C 0.9703(3) 0.5961(2) 0.97230(19) 0.0284(7) Uani 1 1 d . . . . .
C4 C 0.8591(5) 0.6993(3) 0.6935(3) 0.0702(16) Uani 1 1 d . . . . .
H4A H 0.8381 0.7369 0.6472 0.084 Uiso 1 1 calc R . . . .
H4B H 0.8575 0.6369 0.6960 0.084 Uiso 1 1 calc R . . . .
C5 C 0.9657(4) 0.6965(3) 0.6810(2) 0.0621(14) Uani 1 1 d . . . . .
C6 C 1.0400(7) 0.6989(4) 0.6048(3) 0.105(3) Uani 1 1 d . . . . .
H6 H 1.0221 0.7076 0.5580 0.126 Uiso 1 1 calc R . . . .
C7 C 1.1389(7) 0.6886(5) 0.5986(4) 0.116(3) Uani 1 1 d . . . . .
H7 H 1.1899 0.6893 0.5476 0.139 Uiso 1 1 calc R . . . .
C8 C 1.1624(5) 0.6775(4) 0.6654(4) 0.098(2) Uani 1 1 d . . . . .
H8 H 1.2303 0.6691 0.6625 0.118 Uiso 1 1 calc R . . . .
C9 C 1.0857(4) 0.6785(3) 0.7387(3) 0.0681(15) Uani 1 1 d . . . . .
H9 H 1.1023 0.6720 0.7857 0.082 Uiso 1 1 calc R . . . .
C10 C 0.7001(4) 0.6991(3) 0.8030(3) 0.0528(11) Uani 1 1 d . . . . .
H10A H 0.7245 0.6336 0.7972 0.063 Uiso 1 1 calc R . . . .
H10B H 0.6497 0.7302 0.7743 0.063 Uiso 1 1 calc R . . . .
C11 C 0.6499(3) 0.7109(2) 0.8903(3) 0.0456(10) Uani 1 1 d . . . . .
C12 C 0.5494(3) 0.7126(3) 0.9293(3) 0.0596(12) Uani 1 1 d . . . . .
H12 H 0.5079 0.7130 0.9002 0.072 Uiso 1 1 calc R . . . .
C13 C 0.5104(4) 0.7136(3) 1.0108(4) 0.0643(14) Uani 1 1 d . . . . .
H13 H 0.4419 0.7135 1.0390 0.077 Uiso 1 1 calc R . . . .
C14 C 0.5715(3) 0.7146(3) 1.0512(3) 0.0533(11) Uani 1 1 d . . . . .
H14 H 0.5460 0.7155 1.1075 0.064 Uiso 1 1 calc R . . . .
C15 C 0.6714(3) 0.7143(2) 1.0076(2) 0.0422(9) Uani 1 1 d . . . . .
H15 H 0.7140 0.7144 1.0356 0.051 Uiso 1 1 calc R . . . .
C16 C 0.7466(4) 0.8379(3) 0.7545(3) 0.0605(13) Uani 1 1 d . . . . .
H16A H 0.7287 0.8570 0.7045 0.073 Uiso 1 1 calc R . . . .
H16B H 0.6837 0.8589 0.7993 0.073 Uiso 1 1 calc R . . . .
C17 C 0.8224(4) 0.8810(3) 0.7489(2) 0.0505(11) Uani 1 1 d . . . . .
C18 C 0.8515(5) 0.9461(3) 0.6856(3) 0.0691(15) Uani 1 1 d . . . . .
H18 H 0.8233 0.9641 0.6432 0.083 Uiso 1 1 calc R . . . .
C19 C 0.9213(5) 0.9838(3) 0.6854(3) 0.0758(17) Uani 1 1 d . . . . .
H19 H 0.9441 1.0268 0.6418 0.091 Uiso 1 1 calc R . . . .
C20 C 0.9578(5) 0.9589(3) 0.7485(3) 0.0725(15) Uani 1 1 d . . . . .
H20 H 1.0040 0.9860 0.7508 0.087 Uiso 1 1 calc R . . . .
C21 C 0.9260(4) 0.8935(3) 0.8089(3) 0.0611(13) Uani 1 1 d . . . . .
H21 H 0.9519 0.8763 0.8526 0.073 Uiso 1 1 calc R . . . .
C22 C 1.2638(7) 0.5138(6) 1.0310(6) 0.042(2) Uani 0.590(9) 1 d D U P A 1
H22B H 1.3270 0.4678 1.0360 0.062 Uiso 0.590(9) 1 calc GR . P A 1
H22C H 1.2788 0.5702 1.0009 0.062 Uiso 0.590(9) 1 calc GR . P A 1
H22D H 1.2341 0.4918 1.0026 0.062 Uiso 0.590(9) 1 calc GR . P A 1
C22A C 0.8613(7) 0.8095(5) 1.0207(5) 0.0416(19) Uani 0.800(9) 1 d . . P B 4
H22A H 0.7967 0.8027 1.0300 0.050 Uiso 0.800(9) 1 calc R . P B 4
C23 C 1.1062(7) 0.4967(6) 1.1498(6) 0.032(2) Uani 0.590(9) 1 d . . P A 1
C23A C 0.8647(5) 0.8775(3) 1.0530(4) 0.0556(17) Uani 0.800(9) 1 d . . P B 4
H23A H 0.8038 0.9166 1.0839 0.067 Uiso 0.800(9) 1 calc R . P B 4
C24 C 1.0386(8) 0.5215(7) 1.2243(6) 0.037(2) Uani 0.590(9) 1 d . . P A 1
H24 H 0.9813 0.4990 1.2492 0.044 Uiso 0.590(9) 1 calc R . P A 1
C24A C 0.9575(6) 0.8875(4) 1.0396(6) 0.0628(18) Uani 0.800(9) 1 d . . P B 4
H24A H 0.9613 0.9341 1.0614 0.075 Uiso 0.800(9) 1 calc R . P B 4
C25 C 1.0533(7) 0.5784(6) 1.2628(4) 0.058(2) Uani 0.590(9) 1 d . . P A 1
H25 H 1.0059 0.5961 1.3128 0.070 Uiso 0.590(9) 1 calc R . P A 1
C25A C 1.0453(6) 0.8309(5) 0.9951(5) 0.0567(17) Uani 0.800(9) 1 d . . P B 4
H25A H 1.1091 0.8387 0.9866 0.068 Uiso 0.800(9) 1 calc R . P B 4
C26 C 1.1369(12) 0.6079(12) 1.2273(8) 0.050(3) Uani 0.590(9) 1 d . . P A 1
H26 H 1.1485 0.6445 1.2547 0.060 Uiso 0.590(9) 1 calc R . P A 1
C26A C 1.0424(5) 0.7619(3) 0.9617(3) 0.0427(14) Uani 0.800(9) 1 d D . P B 4
C27 C 1.2048(9) 0.5875(6) 1.1543(7) 0.045(2) Uani 0.590(9) 1 d . . P A 1
H27 H 1.2618 0.6104 1.1314 0.054 Uiso 0.590(9) 1 calc R . P A 1
C27A C 0.9480(5) 0.7505(3) 0.9751(4) 0.0330(12) Uani 0.800(9) 1 d . . P B 4
C28 C 1.1901(8) 0.5317(6) 1.1123(5) 0.0358(19) Uani 0.590(9) 1 d D . P A 1
C28A C 1.1405(6) 0.7052(5) 0.9118(5) 0.062(2) Uani 0.800(9) 1 d D U P B 4
H28A H 1.1592 0.7372 0.8573 0.092 Uiso 0.800(9) 1 calc GR . P B 4
H28B H 1.1329 0.6471 0.9100 0.092 Uiso 0.800(9) 1 calc GR . P B 4
H28C H 1.1941 0.6938 0.9351 0.092 Uiso 0.800(9) 1 calc GR . P B 4
C29 C 0.8228(17) 0.831(2) 1.021(2) 0.036(7) Uani 0.200(9) 1 d D U P B 3
H29D H 0.8036 0.8360 1.0782 0.054 Uiso 0.200(9) 1 calc GR . P B 3
H29E H 0.8030 0.7815 1.0155 0.054 Uiso 0.200(9) 1 calc GR . P B 3
H29F H 0.7879 0.8886 0.9947 0.054 Uiso 0.200(9) 1 calc GR . P B 3
C29A C 0.9967(11) 0.5425(10) 1.2457(9) 0.048(4) Uani 0.410(9) 1 d D . P A 2
H29A H 0.9678 0.5134 1.2224 0.072 Uiso 0.410(9) 1 calc GR . P A 2
H29B H 0.9534 0.6052 1.2523 0.072 Uiso 0.410(9) 1 calc GR . P A 2
H29C H 1.0001 0.5087 1.2980 0.072 Uiso 0.410(9) 1 calc GR . P A 2
C30 C 0.984(2) 0.8775(17) 0.986(2) 0.055(7) Uani 0.200(9) 1 d . . P B 3
H30 H 0.9431 0.9311 1.0108 0.065 Uiso 0.200(9) 1 calc R . P B 3
C30A C 1.1021(8) 0.5428(6) 1.1911(6) 0.035(3) Uani 0.410(9) 1 d D . P A 2
C31 C 1.091(2) 0.8595(17) 0.952(2) 0.066(8) Uani 0.200(9) 1 d . . P B 3
H31 H 1.1241 0.9003 0.9535 0.079 Uiso 0.200(9) 1 calc R . P B 3
C31A C 1.1480(11) 0.4973(8) 1.1261(8) 0.021(3) Uani 0.410(9) 1 d . U P A 2
C32 C 1.144(2) 0.7843(16) 0.9186(16) 0.062(7) Uani 0.200(9) 1 d . U P B 3
H32 H 1.2159 0.7691 0.8963 0.074 Uiso 0.200(9) 1 calc R . P B 3
C32A C 1.2431(12) 0.5077(8) 1.0728(10) 0.036(3) Uani 0.410(9) 1 d . . P A 2
H32A H 1.2746 0.4770 1.0268 0.043 Uiso 0.410(9) 1 calc R . P A 2
C33 C 1.094(3) 0.728(2) 0.916(2) 0.056(8) Uani 0.200(9) 1 d . U P B 3
H33 H 1.1349 0.6743 0.8926 0.067 Uiso 0.200(9) 1 calc R . P B 3
C33A C 1.2915(8) 0.5584(6) 1.0835(6) 0.044(3) Uani 0.410(9) 1 d . . P A 2
H33A H 1.3549 0.5640 1.0458 0.052 Uiso 0.410(9) 1 calc R . P A 2
C34 C 0.9357(16) 0.8132(16) 0.9835(11) 0.040(5) Uani 0.200(9) 1 d D U P B 3
C34A C 1.155(2) 0.5959(16) 1.1999(13) 0.059(6) Uani 0.410(9) 1 d . . P A 2
H34A H 1.1234 0.6297 1.2441 0.071 Uiso 0.410(9) 1 calc R . P A 2
C35 C 0.997(2) 0.7409(14) 0.9422(15) 0.031(5) Uani 0.200(9) 1 d . U P B 3
C35A C 1.2466(13) 0.6021(8) 1.1507(8) 0.047(3) Uani 0.410(9) 1 d . . P A 2
H35A H 1.2800 0.6359 1.1619 0.057 Uiso 0.410(9) 1 calc R . P A 2
C36 C 1.3489(3) 0.8011(2) 1.24561(19) 0.0307(7) Uani 1 1 d . . . . .
C37 C 1.4083(3) 0.8596(2) 1.2252(2) 0.0339(8) Uani 1 1 d . . . . .
H37 H 1.4459 0.8556 1.2587 0.041 Uiso 1 1 calc R . . . .
C38 C 1.4141(3) 0.9241(2) 1.1566(2) 0.0399(9) Uani 1 1 d . . . . .
C39 C 1.3601(3) 0.9337(2) 1.1067(2) 0.0435(9) Uani 1 1 d . . . . .
H39 H 1.3635 0.9783 1.0608 0.052 Uiso 1 1 calc R . . . .
C40 C 1.3005(3) 0.8768(2) 1.1250(2) 0.0423(9) Uani 1 1 d . . . . .
C41 C 1.2960(3) 0.8114(2) 1.1938(2) 0.0358(8) Uani 1 1 d . . . . .
H41 H 1.2550 0.7728 1.2051 0.043 Uiso 1 1 calc R . . . .
C42 C 1.2424(4) 0.8829(3) 1.0718(3) 0.0565(12) Uani 1 1 d . . . . .
C43 C 1.4861(4) 0.9793(3) 1.1350(3) 0.0553(12) Uani 1 1 d . . . . .
C45 C 1.5538(3) 0.6333(2) 1.2669(2) 0.0363(8) Uani 1 1 d . . . . .
H45 H 1.5623 0.6757 1.2905 0.044 Uiso 1 1 calc R . . . .
C46 C 1.6396(3) 0.5707(3) 1.2247(2) 0.0446(10) Uani 1 1 d . . . . .
C47 C 1.6308(3) 0.5066(3) 1.1904(2) 0.0505(11) Uani 1 1 d . . . . .
H47 H 1.6893 0.4629 1.1624 0.061 Uiso 1 1 calc R . . . .
C48 C 1.5334(3) 0.5089(3) 1.1985(2) 0.0493(10) Uani 1 1 d . . . . .
C49 C 1.4482(3) 0.5728(2) 1.2394(2) 0.0396(9) Uani 1 1 d . . . . .
H49 H 1.3826 0.5734 1.2426 0.048 Uiso 1 1 calc R . . . .
C50 C 1.4554(3) 0.6358(2) 1.2757(2) 0.0339(8) Uani 1 1 d . . . . .
C51 C 1.5185(4) 0.4422(4) 1.1620(3) 0.0737(16) Uani 1 1 d . . . . .
C52 C 1.7430(3) 0.5735(3) 1.2167(3) 0.0562(12) Uani 1 1 d . . . . .
C53 C 1.3650(3) 0.7428(2) 1.3955(2) 0.0326(8) Uani 1 1 d . . . . .
C54 C 1.3097(3) 0.8272(2) 1.4213(2) 0.0410(9) Uani 1 1 d . . . . .
H54 H 1.2723 0.8722 1.3898 0.049 Uiso 1 1 calc R . . . .
C55 C 1.3073(4) 0.8481(3) 1.4921(3) 0.0526(11) Uani 1 1 d . . . . .
C56 C 1.3613(4) 0.7838(3) 1.5398(3) 0.0521(11) Uani 1 1 d . . . . .
H56 H 1.3602 0.7979 1.5879 0.063 Uiso 1 1 calc R . . . .
C57 C 1.4164(3) 0.6993(3) 1.5154(2) 0.0462(10) Uani 1 1 d . . . . .
C58 C 1.4168(3) 0.6785(2) 1.4456(2) 0.0368(8) Uani 1 1 d . . . . .
H58 H 1.4533 0.6190 1.4312 0.044 Uiso 1 1 calc R . . . .
C59 C 1.4727(4) 0.6262(3) 1.5667(3) 0.0590(12) Uani 1 1 d . . . . .
C60 C 1.2438(5) 0.9397(4) 1.5170(3) 0.0779(17) Uani 1 1 d . . . . .
C61 C 1.2513(3) 0.6847(2) 1.3549(2) 0.0317(7) Uani 1 1 d . . . . .
C62 C 1.1544(3) 0.7459(2) 1.3599(2) 0.0358(8) Uani 1 1 d . . . . .
H62 H 1.1489 0.8080 1.3395 0.043 Uiso 1 1 calc R . . . .
C63 C 1.0661(3) 0.7199(2) 1.3934(2) 0.0417(9) Uani 1 1 d . . . . .
C64 C 1.0705(3) 0.6293(3) 1.4232(3) 0.0515(11) Uani 1 1 d . . . . .
H64 H 1.0105 0.6107 1.4452 0.062 Uiso 1 1 calc R . . . .
C65 C 1.1658(3) 0.5671(3) 1.4198(3) 0.0484(10) Uani 1 1 d . . . . .
C66 C 1.2533(3) 0.5947(2) 1.3878(2) 0.0387(8) Uani 1 1 d . . . . .
H66 H 1.3169 0.5510 1.3883 0.046 Uiso 1 1 calc R . . . .
C67 C 1.1716(4) 0.4678(4) 1.4512(4) 0.0730(16) Uani 1 1 d . . . . .
C68 C 0.9649(3) 0.7877(3) 1.3957(3) 0.0595(13) Uani 1 1 d . . . . .
B1 B 1.3548(3) 0.7167(2) 1.3182(2) 0.0308(8) Uani 1 1 d . . . . .


_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
Co01 N1 2.116(3) 2_767 ?
Co01 N2 2.034(3) . ?
Co01 N3 2.261(3) . ?
Co01 N4 2.161(3) . ?
Co01 N5 2.152(3) . ?
Co01 N6 2.265(3) . ?
F00A C42 1.336(6) . ?
F00C C51 1.334(6) . ?
F00F C42 1.283(6) . ?
F00I C59 1.348(6) . ?
F00J C60 1.357(8) . ?
F00L C51 1.343(7) . ?
F00M C51 1.317(6) . ?
F00Q C59 1.318(6) . ?
F00S C67 1.279(7) . ?
F00X C60 1.331(7) . ?
F00Z C42 1.337(6) . ?
F01G C67 1.305(6) . ?
F01P C60 1.283(6) . ?
F01W C68 1.335(7) . ?
F002 C43 1.340(6) . ?
F003 C43 1.350(5) . ?
F004 C43 1.326(5) . ?
F005 C52 1.321(5) . ?
F007 C52 1.325(6) . ?
F008 C52 1.341(5) . ?
F009 C67 1.317(7) . ?
F016 C68 1.244(5) . ?
F017 C59 1.272(6) . ?
F018 C68 1.261(6) . ?
N1 Co01 2.116(3) 2_767 ?
N1 C2 1.311(4) . ?
N1 C23 1.367(11) . ?
N1 C31A 1.518(14) . ?
N2 C3 1.355(4) . ?
N2 C27A 1.434(6) . ?
N2 C35 1.48(2) . ?
N3 C4 1.475(6) . ?
N3 C10 1.463(6) . ?
N3 C16 1.489(5) . ?
N4 C11 1.345(5) . ?
N4 C15 1.342(5) . ?
N5 C5 1.330(6) . ?
N5 C9 1.330(7) . ?
N6 C17 1.342(6) . ?
N6 C21 1.335(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.408(4) . ?
C1 C3 1.375(5) . ?
C2 C3 1.495(5) 2_767 ?
C3 C2 1.495(5) 2_767 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.497(8) . ?
C5 C6 1.408(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.344(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(7) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.505(6) . ?
C11 C12 1.380(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(6) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.477(7) . ?
C17 C18 1.391(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.365(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(7) . ?
C21 H21 0.9500 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 C28 1.492(10) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.377(11) . ?
C22A C27A 1.390(11) . ?
C23 C24 1.396(13) . ?
C23 C28 1.411(12) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.367(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(13) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.371(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.356(16) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.400(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.360(16) . ?
C26A C27A 1.399(9) . ?
C26A C28A 1.488(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.422(15) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C29 C34 1.497(16) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29A C30A 1.502(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.42(5) . ?
C30 C34 1.46(4) . ?
C30A C31A 1.359(17) . ?
C30A C34A 1.42(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.32(4) . ?
C31A C32A 1.418(18) . ?
C32 H32 0.9500 . ?
C32 C33 1.37(4) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.345(15) . ?
C33 H33 0.9500 . ?
C33 C35 1.29(4) . ?
C33A H33A 0.9500 . ?
C33A C35A 1.375(17) . ?
C34 C35 1.37(3) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.33(3) . ?
C35A H35A 0.9500 . ?
C36 C37 1.397(5) . ?
C36 C41 1.389(5) . ?
C36 B1 1.636(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.400(5) . ?
C38 C39 1.374(6) . ?
C38 C43 1.501(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(6) . ?
C40 C41 1.410(5) . ?
C40 C42 1.490(6) . ?
C41 H41 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.388(5) . ?
C45 C50 1.394(5) . ?
C46 C47 1.386(7) . ?
C46 C52 1.503(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(7) . ?
C48 C49 1.386(6) . ?
C48 C51 1.500(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(5) . ?
C50 B1 1.647(5) . ?
C53 C54 1.385(5) . ?
C53 C58 1.403(5) . ?
C53 B1 1.635(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(6) . ?
C55 C56 1.391(6) . ?
C55 C60 1.493(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(6) . ?
C57 C58 1.389(6) . ?
C57 C59 1.507(6) . ?
C58 H58 0.9500 . ?
C61 C62 1.399(5) . ?
C61 C66 1.402(5) . ?
C61 B1 1.638(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.385(5) . ?
C63 C64 1.394(6) . ?
C63 C68 1.491(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(6) . ?
C65 C66 1.389(6) . ?
C65 C67 1.521(6) . ?
C66 H66 0.9500 . ?

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
N1 Co01 N3 103.58(12) 2_767 . ?
N1 Co01 N4 87.09(11) 2_767 . ?
N1 Co01 N5 90.13(11) 2_767 . ?
N1 Co01 N6 169.50(12) 2_767 . ?
N2 Co01 N1 78.84(11) . 2_767 ?
N2 Co01 N3 177.41(11) . . ?
N2 Co01 N4 104.70(12) . . ?
N2 Co01 N5 104.54(14) . . ?
N2 Co01 N6 100.04(12) . . ?
N3 Co01 N6 77.75(13) . . ?
N4 Co01 N3 74.65(13) . . ?
N4 Co01 N6 103.23(12) . . ?
N5 Co01 N3 76.51(14) . . ?
N5 Co01 N4 149.48(14) . . ?
N5 Co01 N6 80.01(12) . . ?
C2 N1 Co01 114.7(2) . 2_767 ?
C2 N1 C23 117.2(4) . . ?
C2 N1 C31A 116.8(5) . . ?
C23 N1 Co01 127.0(4) . 2_767 ?
C31A N1 Co01 126.3(4) . 2_767 ?
C3 N2 Co01 115.7(2) . . ?
C3 N2 C27A 116.1(3) . . ?
C3 N2 C35 113.5(8) . . ?
C27A N2 Co01 127.8(2) . . ?
C35 N2 Co01 124.8(8) . . ?
C4 N3 Co01 109.1(3) . . ?
C4 N3 C16 111.9(4) . . ?
C10 N3 Co01 108.5(2) . . ?
C10 N3 C4 112.6(4) . . ?
C10 N3 C16 109.2(4) . . ?
C16 N3 Co01 105.1(3) . . ?
C11 N4 Co01 117.9(3) . . ?
C15 N4 Co01 124.8(3) . . ?
C15 N4 C11 117.1(4) . . ?
C5 N5 Co01 117.7(3) . . ?
C5 N5 C9 119.1(4) . . ?
C9 N5 Co01 122.8(3) . . ?
C17 N6 Co01 110.6(3) . . ?
C21 N6 Co01 125.2(3) . . ?
C21 N6 C17 116.9(4) . . ?
C2 C1 H1 118.6 . . ?
C3 C1 H1 118.6 . . ?
C3 C1 C2 122.8(3) . . ?
N1 C2 C1 125.6(3) . . ?
N1 C2 C3 115.3(3) . 2_767 ?
C1 C2 C3 119.1(3) . 2_767 ?
N2 C3 C1 126.6(3) . . ?
N2 C3 C2 115.4(3) . 2_767 ?
C1 C3 C2 118.1(3) . 2_767 ?
N3 C4 H4A 109.2 . . ?
N3 C4 H4B 109.2 . . ?
N3 C4 C5 112.2(4) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
N5 C5 C4 116.9(4) . . ?
N5 C5 C6 120.1(6) . . ?
C6 C5 C4 123.0(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(7) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(6) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.7(7) . . ?
C9 C8 H8 120.6 . . ?
N5 C9 C8 123.1(6) . . ?
N5 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 C11 110.7(3) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
N4 C11 C10 115.7(4) . . ?
N4 C11 C12 123.0(4) . . ?
C12 C11 C10 121.2(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(5) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.3(4) . . ?
C15 C14 H14 120.8 . . ?
N4 C15 C14 123.2(4) . . ?
N4 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N3 C16 H16A 109.3 . . ?
N3 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 N3 111.7(4) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
N6 C17 C16 115.0(4) . . ?
N6 C17 C18 122.4(5) . . ?
C18 C17 C16 122.6(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(5) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.5(6) . . ?
C21 C20 H20 120.8 . . ?
N6 C21 C20 123.9(5) . . ?
N6 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
H22B C22 H22C 109.5 . . ?
H22B C22 H22D 109.5 . . ?
H22C C22 H22D 109.5 . . ?
C28 C22 H22B 109.5 . . ?
C28 C22 H22C 109.5 . . ?
C28 C22 H22D 109.5 . . ?
C23A C22A H22A 118.5 . . ?
C23A C22A C27A 123.0(8) . . ?
C27A C22A H22A 118.5 . . ?
N1 C23 C24 123.8(9) . . ?
N1 C23 C28 117.1(8) . . ?
C24 C23 C28 119.0(9) . . ?
C22A C23A H23A 120.7 . . ?
C24A C23A C22A 118.6(6) . . ?
C24A C23A H23A 120.7 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(10) . . ?
C25 C24 H24 119.3 . . ?
C23A C24A H24A 119.7 . . ?
C23A C24A C25A 120.5(7) . . ?
C25A C24A H24A 119.7 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.5(9) . . ?
C26 C25 H25 120.7 . . ?
C24A C25A H25A 119.4 . . ?
C24A C25A C26A 121.2(7) . . ?
C26A C25A H25A 119.4 . . ?
C25 C26 H26 118.5 . . ?
C25 C26 C27 123.0(12) . . ?
C27 C26 H26 118.5 . . ?
C25A C26A C28A 118.1(6) . . ?
C27A C26A C25A 119.0(6) . . ?
C27A C26A C28A 122.9(6) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(11) . . ?
C28 C27 H27 120.1 . . ?
C22A C27A N2 119.8(6) . . ?
C22A C27A C26A 117.7(6) . . ?
C26A C27A N2 122.5(5) . . ?
C23 C28 C22 123.6(8) . . ?
C23 C28 C27 118.2(9) . . ?
C27 C28 C22 118.2(10) . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C34 C29 H29D 109.5 . . ?
C34 C29 H29E 109.5 . . ?
C34 C29 H29F 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C30A C29A H29A 109.5 . . ?
C30A C29A H29B 109.5 . . ?
C30A C29A H29C 109.5 . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C34 120(3) . . ?
C34 C30 H30 120.1 . . ?
C31A C30A C29A 120.9(12) . . ?
C31A C30A C34A 116.3(14) . . ?
C34A C30A C29A 122.6(13) . . ?
C30 C31 H31 121.2 . . ?
C32 C31 C30 118(3) . . ?
C32 C31 H31 121.2 . . ?
C30A C31A N1 120.8(12) . . ?
C30A C31A C32A 117.8(13) . . ?
C32A C31A N1 121.3(11) . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 120(3) . . ?
C33 C32 H32 120.2 . . ?
C31A C32A H32A 118.0 . . ?
C33A C32A C31A 124.0(15) . . ?
C33A C32A H32A 118.0 . . ?
C32 C33 H33 116.4 . . ?
C35 C33 C32 127(4) . . ?
C35 C33 H33 116.4 . . ?
C32A C33A H33A 121.0 . . ?
C32A C33A C35A 118.0(13) . . ?
C35A C33A H33A 121.0 . . ?
C30 C34 C29 119(3) . . ?
C35 C34 C29 123(3) . . ?
C35 C34 C30 118(2) . . ?
C30A C34A H34A 117.6 . . ?
C35A C34A C30A 124.8(17) . . ?
C35A C34A H34A 117.6 . . ?
C33 C35 N2 130(3) . . ?
C33 C35 C34 118(3) . . ?
C34 C35 N2 112(2) . . ?
C33A C35A H35A 120.6 . . ?
C34A C35A C33A 118.8(16) . . ?
C34A C35A H35A 120.6 . . ?
C37 C36 B1 121.7(3) . . ?
C41 C36 C37 115.6(3) . . ?
C41 C36 B1 122.1(3) . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 121.9(4) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C43 118.8(4) . . ?
C39 C38 C37 121.3(4) . . ?
C39 C38 C43 119.8(4) . . ?
C38 C39 H39 120.8 . . ?
C38 C39 C40 118.4(3) . . ?
C40 C39 H39 120.8 . . ?
C39 C40 C41 119.9(4) . . ?
C39 C40 C42 120.5(4) . . ?
C41 C40 C42 119.6(4) . . ?
C36 C41 C40 122.9(4) . . ?
C36 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
F00A C42 F00Z 101.6(4) . . ?
F00A C42 C40 112.7(3) . . ?
F00F C42 F00A 107.3(5) . . ?
F00F C42 F00Z 107.5(4) . . ?
F00F C42 C40 114.0(4) . . ?
F00Z C42 C40 112.9(4) . . ?
F002 C43 F003 105.7(3) . . ?
F002 C43 C38 112.2(3) . . ?
F003 C43 C38 112.2(4) . . ?
F004 C43 F002 108.1(4) . . ?
F004 C43 F003 106.1(3) . . ?
F004 C43 C38 112.1(3) . . ?
C46 C45 H45 119.0 . . ?
C46 C45 C50 121.9(4) . . ?
C50 C45 H45 119.0 . . ?
C45 C46 C52 118.7(4) . . ?
C47 C46 C45 121.0(4) . . ?
C47 C46 C52 120.3(4) . . ?
C46 C47 H47 121.3 . . ?
C48 C47 C46 117.4(4) . . ?
C48 C47 H47 121.3 . . ?
C47 C48 C49 121.1(4) . . ?
C47 C48 C51 120.1(4) . . ?
C49 C48 C51 118.8(4) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 C48 122.3(4) . . ?
C50 C49 H49 118.9 . . ?
C45 C50 B1 121.3(3) . . ?
C49 C50 C45 116.2(3) . . ?
C49 C50 B1 122.1(3) . . ?
F00C C51 F00L 105.5(5) . . ?
F00C C51 C48 112.7(4) . . ?
F00L C51 C48 112.2(4) . . ?
F00M C51 F00C 106.4(4) . . ?
F00M C51 F00L 105.7(5) . . ?
F00M C51 C48 113.6(5) . . ?
F005 C52 F007 107.2(4) . . ?
F005 C52 F008 106.1(3) . . ?
F005 C52 C46 111.5(3) . . ?
F007 C52 F008 106.7(4) . . ?
F007 C52 C46 112.5(3) . . ?
F008 C52 C46 112.5(4) . . ?
C54 C53 C58 116.3(3) . . ?
C54 C53 B1 120.6(3) . . ?
C58 C53 B1 122.5(3) . . ?
C53 C54 H54 118.9 . . ?
C53 C54 C55 122.1(4) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C60 118.9(4) . . ?
C56 C55 C54 120.5(4) . . ?
C56 C55 C60 120.5(4) . . ?
C55 C56 H56 120.8 . . ?
C57 C56 C55 118.3(4) . . ?
C57 C56 H56 120.8 . . ?
C56 C57 C58 120.8(4) . . ?
C56 C57 C59 120.3(4) . . ?
C58 C57 C59 118.9(4) . . ?
C53 C58 H58 119.0 . . ?
C57 C58 C53 122.0(3) . . ?
C57 C58 H58 119.0 . . ?
F00I C59 C57 111.2(4) . . ?
F00Q C59 F00I 100.4(4) . . ?
F00Q C59 C57 113.0(4) . . ?
F017 C59 F00I 107.3(5) . . ?
F017 C59 F00Q 109.6(5) . . ?
F017 C59 C57 114.4(4) . . ?
F00J C60 C55 111.4(5) . . ?
F00X C60 F00J 100.5(5) . . ?
F00X C60 C55 112.9(5) . . ?
F01P C60 F00J 107.5(6) . . ?
F01P C60 F00X 108.6(6) . . ?
F01P C60 C55 114.9(5) . . ?
C62 C61 C66 115.4(3) . . ?
C62 C61 B1 122.6(3) . . ?
C66 C61 B1 121.9(3) . . ?
C61 C62 H62 118.5 . . ?
C63 C62 C61 123.0(3) . . ?
C63 C62 H62 118.5 . . ?
C62 C63 C64 120.5(4) . . ?
C62 C63 C68 120.7(3) . . ?
C64 C63 C68 118.8(4) . . ?
C63 C64 H64 121.1 . . ?
C65 C64 C63 117.8(4) . . ?
C65 C64 H64 121.1 . . ?
C64 C65 C67 118.2(4) . . ?
C66 C65 C64 120.9(4) . . ?
C66 C65 C67 120.9(4) . . ?
C61 C66 H66 118.8 . . ?
C65 C66 C61 122.4(3) . . ?
C65 C66 H66 118.8 . . ?
F00S C67 F01G 111.1(6) . . ?
F00S C67 F009 106.3(4) . . ?
F00S C67 C65 111.6(5) . . ?
F01G C67 F009 102.9(6) . . ?
F01G C67 C65 111.9(4) . . ?
F009 C67 C65 112.6(4) . . ?
F01W C68 C63 110.2(5) . . ?
F016 C68 F01W 103.1(5) . . ?
F016 C68 F018 112.5(5) . . ?
F016 C68 C63 115.7(4) . . ?
F018 C68 F01W 97.2(5) . . ?
F018 C68 C63 115.7(4) . . ?
C36 B1 C50 103.5(3) . . ?
C36 B1 C61 112.3(3) . . ?
C53 B1 C36 113.0(3) . . ?
C53 B1 C50 112.3(3) . . ?
C53 B1 C61 104.2(3) . . ?
C61 B1 C50 111.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23_a N1 C2 C1 9.9(7) . . . . ?
Co01 N1 C2 C1 179.0(3) 2_767 . . . ?
Co01 N1 C2 C3 -2.1(4) 2_767 . . 2_767 ?
Co01 N1 C23 C24 -73.0(10) 2_767 . . . ?
Co01 N1 C23 C28 104.4(7) 2_767 . . . ?
Co01 N1 C31A C30A -97.3(10) 2_767 . . . ?
Co01 N1 C31A C32A 82.4(11) 2_767 . . . ?
Co01 N2 C3 C1 -178.4(3) . . . . ?
Co01 N2 C3 C2 0.7(4) . . . 2_767 ?
Co01 N2 C27A C22A 62.5(7) . . . . ?
Co01 N2 C27A C26A -114.5(4) . . . . ?
Co01 N2 C35 C33 -99(3) . . . . ?
Co01 N2 C35 C34 86.8(18) . . . . ?
Co01 N3 C4 C5 -29.4(4) . . . . ?
Co01 N3 C10 C11 38.3(4) . . . . ?
Co01 N3 C16 C17 41.9(4) . . . . ?
Co01 N4 C11 C10 2.0(4) . . . . ?
Co01 N4 C11 C12 177.8(3) . . . . ?
Co01 N4 C15 C14 -176.4(3) . . . . ?
Co01 N5 C5 C4 -11.8(5) . . . . ?
Co01 N5 C5 C6 170.6(4) . . . . ?
Co01 N5 C9 C8 -172.3(4) . . . . ?
Co01 N6 C17 C16 31.4(4) . . . . ?
Co01 N6 C17 C18 -148.7(3) . . . . ?
Co01 N6 C21 C20 144.6(4) . . . . ?
N1 C23 C24 C25 176.1(8) . . . . ?
N1 C23 C28 C22 5.9(11) . . . . ?
N1 C23 C28 C27 -174.5(6) . . . . ?
N1 C31A C32A C33A -178.5(9) . . . . ?
N3 C4 C5 N5 28.4(6) . . . . ?
N3 C4 C5 C6 -154.1(5) . . . . ?
N3 C10 C11 N4 -28.0(5) . . . . ?
N3 C10 C11 C12 156.0(4) . . . . ?
N3 C16 C17 N6 -52.2(5) . . . . ?
N3 C16 C17 C18 128.0(4) . . . . ?
N4 C11 C12 C13 -2.7(6) . . . . ?
N5 C5 C6 C7 2.7(9) . . . . ?
N6 C17 C18 C19 -0.7(7) . . . . ?
C2 N1 C23 C24 94.5(9) . . . . ?
C2 N1 C23 C28 -88.1(7) . . . . ?
C2 N1 C31A C30A 100.3(9) . . . . ?
C2 N1 C31A C32A -80.0(11) . . . . ?
C2 C1 C3 N2 -179.1(3) . . . . ?
C2 C1 C3 C2 1.7(5) . . . 2_767 ?
C3 N2 C27A C22A -110.3(5) . . . . ?
C3 N2 C27A C26A 72.8(6) . . . . ?
C3 N2 C35 C33 53(3) . . . . ?
C3 N2 C35 C34 -121.7(13) . . . . ?
C3 C1 C2 N1 177.2(3) . . . . ?
C3 C1 C2 C3 -1.8(5) . . . 2_767 ?
C4 N3 C10 C11 159.2(3) . . . . ?
C4 N3 C16 C17 -76.4(5) . . . . ?
C4 C5 C6 C7 -174.7(6) . . . . ?
C5 N5 C9 C8 0.4(7) . . . . ?
C5 C6 C7 C8 -0.8(11) . . . . ?
C6 C7 C8 C9 -1.2(11) . . . . ?
C7 C8 C9 N5 1.5(9) . . . . ?
C9 N5 C5 C4 175.1(4) . . . . ?
C9 N5 C5 C6 -2.5(6) . . . . ?
C10 N3 C4 C5 -150.0(4) . . . . ?
C10 N3 C16 C17 158.1(4) . . . . ?
C10 C11 C12 C13 173.0(4) . . . . ?
C11 N4 C15 C14 -2.0(5) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C13 C14 C15 N4 0.6(6) . . . . ?
C15 N4 C11 C10 -172.9(3) . . . . ?
C15 N4 C11 C12 3.0(5) . . . . ?
C16 N3 C4 C5 86.5(5) . . . . ?
C16 N3 C10 C11 -75.8(4) . . . . ?
C16 C17 C18 C19 179.1(4) . . . . ?
C17 N6 C21 C20 -2.6(7) . . . . ?
C17 C18 C19 C20 -2.2(8) . . . . ?
C18 C19 C20 C21 2.7(8) . . . . ?
C19 C20 C21 N6 -0.2(8) . . . . ?
C21 N6 C17 C16 -176.7(4) . . . . ?
C21 N6 C17 C18 3.1(6) . . . . ?
C22A C23A C24A C25A 0.0(11) . . . . ?
C23 N1 C2 C3 -171.1(5) . . . 2_767 ?
C23 N1 C31A C30A 3.2(10) . . . . ?
C23 N1 C31A C32A -177(2) . . . . ?
C23 C24 C25 C26 -1.7(16) . . . . ?
C23A C22A C27A N2 -177.3(6) . . . . ?
C23A C22A C27A C26A -0.3(10) . . . . ?
C23A C24A C25A C26A 0.3(12) . . . . ?
C24 C23 C28 C22 -176.6(8) . . . . ?
C24 C23 C28 C27 3.0(12) . . . . ?
C24 C25 C26 C27 3(2) . . . . ?
C24A C25A C26A C27A -0.5(10) . . . . ?
C24A C25A C26A C28A 178.0(7) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C25A C26A C27A N2 177.5(5) . . . . ?
C25A C26A C27A C22A 0.5(8) . . . . ?
C26 C27 C28 C22 177.6(12) . . . . ?
C26 C27 C28 C23 -2.1(16) . . . . ?
C27A N2 C3 C1 -4.8(6) . . . . ?
C27A N2 C3 C2 174.3(4) . . . 2_767 ?
C27A N2 C35 C33 155(4) . . . . ?
C27A N2 C35 C34 -19.8(11) . . . . ?
C27A C22A C23A C24A 0.0(11) . . . . ?
C28 C23 C24 C25 -1.2(14) . . . . ?
C28A C26A C27A N2 -0.9(8) . . . . ?
C28A C26A C27A C22A -177.9(6) . . . . ?
C29 C34 C35 N2 -1(3) . . . . ?
C29 C34 C35 C33 -176(3) . . . . ?
C29A C30A C31A N1 -6.3(14) . . . . ?
C29A C30A C31A C32A 173.9(10) . . . . ?
C29A C30A C34A C35A -176.5(17) . . . . ?
C30 C31 C32 C33 2(4) . . . . ?
C30 C34 C35 N2 -177.1(16) . . . . ?
C30 C34 C35 C33 8(3) . . . . ?
C30A C31A C32A C33A 1.3(17) . . . . ?
C30A C34A C35A C33A 4(3) . . . . ?
C31 C30 C34 C29 179(3) . . . . ?
C31 C30 C34 C35 -5(3) . . . . ?
C31 C32 C33 C35 2(5) . . . . ?
C31A N1 C2 C1 -16.6(8) . . . . ?
C31A N1 C2 C3 162.4(7) . . . 2_767 ?
C31A N1 C23 C24 -170(2) . . . . ?
C31A N1 C23 C28 7.1(12) . . . . ?
C31A C30A C34A C35A -2(3) . . . . ?
C31A C32A C33A C35A 0.8(17) . . . . ?
C32 C33 C35 N2 179(2) . . . . ?
C32 C33 C35 C34 -6(4) . . . . ?
C32A C33A C35A C34A -3.3(19) . . . . ?
C34 C30 C31 C32 0(4) . . . . ?
C34A C30A C31A N1 179.0(13) . . . . ?
C34A C30A C31A C32A -0.8(17) . . . . ?
C35 N2 C3 C1 27.3(12) . . . . ?
C35 N2 C3 C2 -153.5(12) . . . 2_767 ?
C35 N2 C27A C22A 157.9(18) . . . . ?
C35 N2 C27A C26A -19.0(15) . . . . ?
C36 C37 C38 C39 1.0(5) . . . . ?
C36 C37 C38 C43 -175.1(3) . . . . ?
C37 C36 C41 C40 -0.4(5) . . . . ?
C37 C36 B1 C50 -82.4(4) . . . . ?
C37 C36 B1 C53 39.3(4) . . . . ?
C37 C36 B1 C61 156.8(3) . . . . ?
C37 C38 C39 C40 -1.0(5) . . . . ?
C37 C38 C43 F002 -42.8(5) . . . . ?
C37 C38 C43 F003 -161.6(3) . . . . ?
C37 C38 C43 F004 79.1(5) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C38 C39 C40 C42 -178.5(4) . . . . ?
C39 C38 C43 F002 141.0(4) . . . . ?
C39 C38 C43 F003 22.2(5) . . . . ?
C39 C38 C43 F004 -97.1(5) . . . . ?
C39 C40 C41 C36 0.4(5) . . . . ?
C39 C40 C42 F00A 135.5(4) . . . . ?
C39 C40 C42 F00F -101.9(5) . . . . ?
C39 C40 C42 F00Z 21.1(6) . . . . ?
C41 C36 C37 C38 -0.2(5) . . . . ?
C41 C36 B1 C50 88.5(4) . . . . ?
C41 C36 B1 C53 -149.8(3) . . . . ?
C41 C36 B1 C61 -32.3(4) . . . . ?
C41 C40 C42 F00A -43.3(6) . . . . ?
C41 C40 C42 F00F 79.2(5) . . . . ?
C41 C40 C42 F00Z -157.7(4) . . . . ?
C42 C40 C41 C36 179.3(3) . . . . ?
C43 C38 C39 C40 175.0(3) . . . . ?
C45 C46 C47 C48 1.3(6) . . . . ?
C45 C46 C52 F005 -60.7(5) . . . . ?
C45 C46 C52 F007 59.8(5) . . . . ?
C45 C46 C52 F008 -179.7(3) . . . . ?
C45 C50 B1 C36 82.5(4) . . . . ?
C45 C50 B1 C53 -39.7(4) . . . . ?
C45 C50 B1 C61 -156.4(3) . . . . ?
C46 C45 C50 C49 -0.5(5) . . . . ?
C46 C45 C50 B1 -173.9(3) . . . . ?
C46 C47 C48 C49 0.0(6) . . . . ?
C46 C47 C48 C51 179.2(4) . . . . ?
C47 C46 C52 F005 119.3(4) . . . . ?
C47 C46 C52 F007 -120.2(4) . . . . ?
C47 C46 C52 F008 0.3(5) . . . . ?
C47 C48 C49 C50 -1.6(6) . . . . ?
C47 C48 C51 F00C 138.2(5) . . . . ?
C47 C48 C51 F00L -102.8(6) . . . . ?
C47 C48 C51 F00M 17.1(7) . . . . ?
C48 C49 C50 C45 1.8(5) . . . . ?
C48 C49 C50 B1 175.2(3) . . . . ?
C49 C48 C51 F00C -42.6(7) . . . . ?
C49 C48 C51 F00L 76.4(5) . . . . ?
C49 C48 C51 F00M -163.7(4) . . . . ?
C49 C50 B1 C36 -90.5(4) . . . . ?
C49 C50 B1 C53 147.3(3) . . . . ?
C49 C50 B1 C61 30.6(4) . . . . ?
C50 C45 C46 C47 -1.0(6) . . . . ?
C50 C45 C46 C52 178.9(3) . . . . ?
C51 C48 C49 C50 179.1(4) . . . . ?
C52 C46 C47 C48 -178.7(4) . . . . ?
C53 C54 C55 C56 0.1(7) . . . . ?
C53 C54 C55 C60 -178.5(5) . . . . ?
C54 C53 C58 C57 -2.6(5) . . . . ?
C54 C53 B1 C36 40.1(5) . . . . ?
C54 C53 B1 C50 156.7(3) . . . . ?
C54 C53 B1 C61 -82.1(4) . . . . ?
C54 C55 C56 C57 -0.4(7) . . . . ?
C54 C55 C60 F00J 53.0(7) . . . . ?
C54 C55 C60 F00X -59.1(7) . . . . ?
C54 C55 C60 F01P 175.6(6) . . . . ?
C55 C56 C57 C58 -0.8(7) . . . . ?
C55 C56 C57 C59 -177.5(5) . . . . ?
C56 C55 C60 F00J -125.5(5) . . . . ?
C56 C55 C60 F00X 122.3(6) . . . . ?
C56 C55 C60 F01P -2.9(10) . . . . ?
C56 C57 C58 C53 2.4(6) . . . . ?
C56 C57 C59 F00I 108.1(5) . . . . ?
C56 C57 C59 F00Q -139.9(5) . . . . ?
C56 C57 C59 F017 -13.6(8) . . . . ?
C58 C53 C54 C55 1.3(6) . . . . ?
C58 C53 B1 C36 -149.3(3) . . . . ?
C58 C53 B1 C50 -32.7(5) . . . . ?
C58 C53 B1 C61 88.5(4) . . . . ?
C58 C57 C59 F00I -68.6(5) . . . . ?
C58 C57 C59 F00Q 43.3(7) . . . . ?
C58 C57 C59 F017 169.7(5) . . . . ?
C59 C57 C58 C53 179.1(4) . . . . ?
C60 C55 C56 C57 178.1(5) . . . . ?
C61 C62 C63 C64 -0.8(6) . . . . ?
C61 C62 C63 C68 -178.8(4) . . . . ?
C62 C61 C66 C65 3.0(6) . . . . ?
C62 C61 B1 C36 -34.0(5) . . . . ?
C62 C61 B1 C50 -149.8(3) . . . . ?
C62 C61 B1 C53 88.7(4) . . . . ?
C62 C63 C64 C65 1.4(7) . . . . ?
C62 C63 C68 F01W -70.8(6) . . . . ?
C62 C63 C68 F016 172.8(6) . . . . ?
C62 C63 C68 F018 38.1(7) . . . . ?
C63 C64 C65 C66 0.2(7) . . . . ?
C63 C64 C65 C67 -179.2(5) . . . . ?
C64 C63 C68 F01W 111.1(6) . . . . ?
C64 C63 C68 F016 -5.3(8) . . . . ?
C64 C63 C68 F018 -139.9(5) . . . . ?
C64 C65 C66 C61 -2.5(7) . . . . ?
C64 C65 C67 F00S -78.6(6) . . . . ?
C64 C65 C67 F01G 156.1(6) . . . . ?
C64 C65 C67 F009 40.8(7) . . . . ?
C66 C61 C62 C63 -1.4(6) . . . . ?
C66 C61 B1 C36 150.0(3) . . . . ?
C66 C61 B1 C50 34.2(5) . . . . ?
C66 C61 B1 C53 -87.3(4) . . . . ?
C66 C65 C67 F00S 102.0(5) . . . . ?
C66 C65 C67 F01G -23.3(9) . . . . ?
C66 C65 C67 F009 -138.6(5) . . . . ?
C67 C65 C66 C61 176.9(5) . . . . ?
C68 C63 C64 C65 179.4(5) . . . . ?
B1 C36 C37 C38 171.2(3) . . . . ?
B1 C36 C41 C40 -171.9(3) . . . . ?
B1 C53 C54 C55 172.4(4) . . . . ?
B1 C53 C58 C57 -173.5(4) . . . . ?
B1 C61 C62 C63 -177.7(4) . . . . ?
B1 C61 C66 C65 179.3(4) . . . . ?

_smtbx_masks_special_details     ?
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
_smtbx_masks_void_content
1 0.500 0.000 0.500 709.0 105.6 ?

_olex2_submission_original_sample_id 'jd2-99a mCoB'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jd4_27_mcrp
_database_code_depnum_ccdc_archive 'CCDC 1414652'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_audit_creation_date             2015-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        '[(TPyA)2 Cr2 (NMePh)L(3-)] 3(BPh4) 2(CH3CN)'
_chemical_formula_moiety         '2(C70 H66 Cr2 N12), 6(C24 H20 B), 4(C2 H3 N)'
_chemical_formula_sum            'C292 H264 B6 Cr4 N28'
_chemical_formula_weight         4438.16
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.1700(6)
_cell_length_b                   15.9112(6)
_cell_length_c                   30.3415(11)
_cell_angle_alpha                90.924(2)
_cell_angle_beta                 97.350(2)
_cell_angle_gamma                115.288(2)
_cell_volume                     6546.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.49
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0856 before and 0.0543 after correction.
The Ratio of minimum to maximum transmission is 0.8254.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2338
_exptl_crystal_size_max          0.699
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.046
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.846
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41642
_diffrn_reflns_point_group_measured_fraction_full 0.846
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         62.555
_diffrn_reflns_theta_min         1.473
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.846
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13435
_reflns_number_total             20036
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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 V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1728
_refine_ls_number_reflns         20036
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0812
_refine_ls_restrained_S_all      1.008
_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)+(0.1620P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2395
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25A) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C32A) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C84A)
\\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C77A) \\sim Ueq,
Uanis(C26A) \\sim Ueq, Uanis(C76A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C30A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3. Others
 Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23A)=Sof(C24A)=Sof(H24A)=
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=1-FVAR(1)
 Sof(C22)=Sof(C23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(H27)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(C31A)=Sof(C32A)=
 Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34D)=Sof(C35A)=Sof(H35D)=1-FVAR(2)
 Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(H32)=Sof(C33)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(2)
 Sof(C72A)=Sof(H72A)=Sof(C74A)=Sof(H74A)=Sof(C76A)=Sof(C77A)=Sof(C78A)=
 Sof(H78A)=Sof(C70A)=Sof(H70A)=Sof(C80A)=Sof(H80A)=Sof(H80B)=Sof(H80C)=1-FVAR(3)
 Sof(C60)=Sof(C65)=Sof(H65)=Sof(C68)=Sof(H68)=Sof(C72)=Sof(C77)=Sof(H77A)=
 Sof(H77B)=Sof(H77C)=Sof(C81)=Sof(H81)=Sof(C83)=Sof(H83)=FVAR(3)
 Sof(C57A)=Sof(H57A)=Sof(C59A)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 Sof(C64A)=Sof(H64A)=Sof(C66A)=Sof(H66A)=Sof(C68A)=Sof(H68A)=Sof(C84A)=1-FVAR(4)
 Sof(C57)=Sof(C58)=Sof(H58)=Sof(C61)=Sof(H61)=Sof(C63)=Sof(H63)=Sof(C67)=
 Sof(C70)=Sof(H70)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C4(H4A,H4B), C39(H39A,H39B), C45(H45A,H45B), C51(H51A,H51B),
 C1F(H1FA,H1FB)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C15(H15),
 C00Z(H00Z), C36(H36), C012(H012), C014(H014), C015(H015), C017(H017),
 C018(H018), C01A(H01A), C01B(H01B), C6(H6), C41(H41), C01F(H01F), C42(H42),
 C01H(H01H), C7(H7), C01K(H01K), C13(H13), C8(H8), C14(H14), C24(H24), C25(H25),
  C26(H26), C27(H27), C01Q(H01Q), C01R(H01R), C1A(H1A), C12(H12), C01V(H01V),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022),
 C023(H023), C024(H024), C025(H025), C026(H026), C43(H43), C029(H029), C50(H50),
  C02B(H02B), C47(H47), C02G(H02G), C02H(H02H), C02I(H02I), C02K(H02K),
 C02L(H02L), C02M(H02M), C21(H21), C02O(H02O), C02P(H02P), C02R(H02R),
 C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W), C02X(H02X), C02Z(H02Z),
 C030(H030), C58(H58), C49(H49), C48(H48), C036(H036), C56(H56), C18(H18),
 C03A(H03A), C03D(H03D), C03E(H03E), C03G(H03G), C61(H61), C03I(H03I), C63(H63),
  C29(H29), C30(H30), C31(H31), C32(H32), C03M(H03M), C19(H19), C03O(H03O),
 C03P(H03P), C20(H20), C03R(H03R), C03T(H03T), C03U(H03U), C53(H53), C03X(H03X),
  C55(H55), C65(H65), C54(H54), C044(H044), C68(H68), C70(H70), C81(H81),
 C83(H83), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C32A(H32A),
 C33A(H33A), C34A(H34D), C35A(H35D), C57A(H57A), C64A(H64A), C66A(H66A),
 C68A(H68A), C72A(H72A), C74A(H74A), C78A(H78A), C70A(H70A)
4.c Fitted hexagon refined as free rotating group:
 C23A(C24A,C25A,C26A,C27A,C28A), C72A(C74A,C76A,C77A,C78A,C70A)
4.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C73(H73A,H73B,H73C), C77(H77A,H77B,
 H77C), C04G(H04D,H04E,H04F), C04J(H04A,H04B,H04C), C22A(H22A,H22B,H22C),
 C29A(H29A,H29B,H29C), C60A(H60A,H60B,H60C), C80A(H80A,H80B,H80C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cr01 Cr 0.69043(4) 0.65828(4) 0.92274(2) 0.02559(17) Uani 1 1 d . . . . .
Cr02 Cr 0.82959(5) 0.35126(6) 0.58566(2) 0.0415(2) Uani 1 1 d . . . . .
N4 N 0.8007(2) 0.6333(2) 0.96177(10) 0.0289(7) Uani 1 1 d . . . . .
N3 N 0.7836(2) 0.6588(2) 0.87569(10) 0.0286(6) Uani 1 1 d . . . . .
N1 N 0.6007(2) 0.52536(19) 0.92769(9) 0.0234(6) Uani 1 1 d . . . . .
N2 N 0.3753(2) 0.32854(19) 1.02615(10) 0.0272(6) Uani 1 1 d . . . . .
N9 N 0.7389(2) 0.3553(3) 0.63285(10) 0.0414(8) Uani 1 1 d . . . . .
N5 N 0.6026(2) 0.6592(2) 0.86509(11) 0.0307(7) Uani 1 1 d . . . . .
N10 N 0.9220(2) 0.3596(3) 0.64390(10) 0.0421(9) Uani 1 1 d . . . . .
N11 N 0.7150(2) 0.3670(3) 0.54564(11) 0.0510(10) Uani 1 1 d . . . . .
N8 N 0.8934(2) 0.3330(3) 0.53514(11) 0.0445(9) Uani 1 1 d . . . . .
N7 N 0.9138(2) 0.4833(3) 0.57693(10) 0.0391(8) Uani 1 1 d . . . . .
C1 C 0.4850(2) 0.4192(2) 0.97381(11) 0.0240(7) Uani 1 1 d . . . . .
H1 H 0.4744 0.3651 0.9560 0.029 Uiso 1 1 calc R . . . .
C2 C 0.5489(2) 0.5073(2) 0.96264(10) 0.0223(7) Uani 1 1 d . . . . .
N6 N 0.7623(3) 0.8049(2) 0.91152(12) 0.0369(8) Uani 1 1 d . . . . .
C3 C 0.4368(2) 0.4102(2) 1.01092(11) 0.0240(7) Uani 1 1 d . . . . .
C10 C 0.8271(3) 0.5936(3) 0.88896(11) 0.0285(8) Uani 1 1 d . . . . .
H10A H 0.8859 0.6071 0.8743 0.034 Uiso 1 1 calc R . . . .
H10B H 0.7785 0.5285 0.8797 0.034 Uiso 1 1 calc R . . . .
C11 C 0.8556(3) 0.6057(3) 0.93867(12) 0.0316(8) Uani 1 1 d . . . . .
C00J C 1.1809(3) 0.5176(3) 0.86821(11) 0.0307(8) Uani 1 1 d . . . . .
C00K C 1.1440(3) 0.6637(3) 0.89576(12) 0.0330(8) Uani 1 1 d . . . . .
C9 C 0.5175(3) 0.6664(3) 0.86296(14) 0.0346(9) Uani 1 1 d . . . . .
H9 H 0.4922 0.6682 0.8899 0.042 Uiso 1 1 calc R . . . .
C00M C 1.1175(3) 0.7371(3) 0.88774(13) 0.0370(9) Uani 1 1 d . . . . .
H00M H 1.0929 0.7426 0.8580 0.044 Uiso 1 1 calc R . . . .
C40 C 0.8879(3) 0.3684(3) 0.68218(13) 0.0377(9) Uani 1 1 d . . . . .
C00O C 1.1383(3) 0.4238(3) 0.85290(12) 0.0332(8) Uani 1 1 d . . . . .
H00O H 1.0763 0.3992 0.8342 0.040 Uiso 1 1 calc R . . . .
C00P C 1.1821(3) 0.3639(3) 0.86370(12) 0.0351(9) Uani 1 1 d . . . . .
H00P H 1.1495 0.3001 0.8529 0.042 Uiso 1 1 calc R . . . .
C00Q C 1.2749(3) 0.5496(3) 0.89391(13) 0.0372(9) Uani 1 1 d . . . . .
H00Q H 1.3092 0.6138 0.9040 0.045 Uiso 1 1 calc R . . . .
N12 N 0.7679(3) 0.2073(3) 0.60342(11) 0.0529(11) Uani 1 1 d . . . . .
C00S C 1.0167(3) 0.5378(3) 0.83440(11) 0.0289(8) Uani 1 1 d . . . . .
C5 C 0.6376(3) 0.6543(3) 0.82663(13) 0.0323(8) Uani 1 1 d . . . . .
C46 C 0.6620(3) 0.3997(4) 0.56793(13) 0.0499(12) Uani 1 1 d . . . . .
C4 C 0.7261(3) 0.6327(3) 0.83030(12) 0.0336(8) Uani 1 1 d . . . . .
H4A H 0.7036 0.5652 0.8228 0.040 Uiso 1 1 calc R . . . .
H4B H 0.7691 0.6671 0.8085 0.040 Uiso 1 1 calc R . . . .
C37 C 0.9576(3) 0.4965(3) 0.53936(12) 0.0398(10) Uani 1 1 d . . . . .
C15 C 0.8128(3) 0.6307(3) 1.00636(12) 0.0315(8) Uani 1 1 d . . . . .
H15 H 0.7715 0.6458 1.0229 0.038 Uiso 1 1 calc R . . . .
C00Z C 0.8506(3) 0.4147(3) 0.83713(13) 0.0352(9) Uani 1 1 d . . . . .
H00Z H 0.8092 0.3606 0.8501 0.042 Uiso 1 1 calc R . . . .
C010 C 1.1964(3) 0.6468(3) 0.81407(13) 0.0352(9) Uani 1 1 d . . . . .
C36 C 1.0138(3) 0.5835(3) 0.52395(12) 0.0406(10) Uani 1 1 d . . . . .
H36 H 1.0241 0.6392 0.5402 0.049 Uiso 1 1 calc R . . . .
C012 C 1.2734(3) 0.3981(3) 0.89036(13) 0.0375(9) Uani 1 1 d . . . . .
H012 H 1.3036 0.3580 0.8983 0.045 Uiso 1 1 calc R . . . .
C013 C 0.3327(3) 0.5045(3) 0.63019(12) 0.0405(10) Uani 1 1 d . . . . .
C014 C 0.9502(3) 0.4605(3) 0.85348(12) 0.0290(8) Uani 1 1 d . . . . .
H014 H 0.9749 0.4386 0.8789 0.035 Uiso 1 1 calc R . . . .
C015 C 1.3195(3) 0.4911(3) 0.90506(14) 0.0375(9) Uani 1 1 d . . . . .
H015 H 1.3824 0.5155 0.9230 0.045 Uiso 1 1 calc R . . . .
C38 C 0.9449(3) 0.4118(4) 0.51560(12) 0.0421(11) Uani 1 1 d . . . . .
C017 C 1.1902(3) 0.5951(3) 0.77498(13) 0.0425(10) Uani 1 1 d . . . . .
H017 H 1.1487 0.5300 0.7721 0.051 Uiso 1 1 calc R . . . .
C018 C 0.9737(3) 0.5686(3) 0.79819(12) 0.0363(9) Uani 1 1 d . . . . .
H018 H 1.0149 0.6205 0.7839 0.044 Uiso 1 1 calc R . . . .
C39 C 0.7996(3) 0.3881(3) 0.67799(12) 0.0412(10) Uani 1 1 d . . . . .
H39A H 0.8212 0.4561 0.6834 0.049 Uiso 1 1 calc R . . . .
H39B H 0.7586 0.3566 0.7010 0.049 Uiso 1 1 calc R . . . .
C01A C 0.8116(3) 0.4485(3) 0.80139(13) 0.0376(9) Uani 1 1 d . . . . .
H01A H 0.7432 0.4185 0.7901 0.045 Uiso 1 1 calc R . . . .
C01B C 0.4031(3) 0.2895(4) 0.60967(14) 0.0509(12) Uani 1 1 d . . . . .
H01B H 0.4299 0.2853 0.6392 0.061 Uiso 1 1 calc R . . . .
C6 C 0.5904(3) 0.6618(3) 0.78602(14) 0.0389(9) Uani 1 1 d . . . . .
H6 H 0.6174 0.6612 0.7595 0.047 Uiso 1 1 calc R . . . .
C41 C 0.9378(3) 0.3636(3) 0.72356(12) 0.0386(9) Uani 1 1 d . . . . .
H41 H 0.9121 0.3662 0.7502 0.046 Uiso 1 1 calc R . . . .
C45 C 0.6921(3) 0.4170(3) 0.61778(12) 0.0422(10) Uani 1 1 d . . . . .
H45A H 0.7392 0.4831 0.6257 0.051 Uiso 1 1 calc R . . . .
H45B H 0.6336 0.4036 0.6326 0.051 Uiso 1 1 calc R . . . .
C01F C 0.3288(3) 0.4275(4) 0.72348(13) 0.0471(11) Uani 1 1 d . . . . .
H01F H 0.3668 0.4932 0.7260 0.057 Uiso 1 1 calc R . . . .
C42 C 1.0248(3) 0.3549(3) 0.72497(13) 0.0424(10) Uani 1 1 d . . . . .
H42 H 1.0604 0.3532 0.7528 0.051 Uiso 1 1 calc R . . . .
C01H C 0.2369(3) 0.4681(4) 0.60652(14) 0.0457(11) Uani 1 1 d . . . . .
H01H H 0.2036 0.4032 0.5980 0.055 Uiso 1 1 calc R . . . .
C7 C 0.5026(3) 0.6703(3) 0.78445(15) 0.0436(10) Uani 1 1 d . . . . .
H7 H 0.4688 0.6752 0.7568 0.052 Uiso 1 1 calc R . . . .
C01J C 0.3728(3) 0.3614(4) 0.60204(13) 0.0459(11) Uani 1 1 d . . . . .
C01K C 1.1755(3) 0.6585(3) 0.94086(13) 0.0383(9) Uani 1 1 d . . . . .
H01K H 1.1920 0.6090 0.9488 0.046 Uiso 1 1 calc R . . . .
C13 C 0.9432(3) 0.5861(3) 1.00537(13) 0.0436(10) Uani 1 1 d . . . . .
H13 H 0.9940 0.5727 1.0205 0.052 Uiso 1 1 calc R . . . .
C8 C 0.4649(3) 0.6714(3) 0.82336(15) 0.0416(10) Uani 1 1 d . . . . .
H8 H 0.4041 0.6754 0.8229 0.050 Uiso 1 1 calc R . . . .
C14 C 0.8828(3) 0.6071(3) 1.02905(13) 0.0417(10) Uani 1 1 d . . . . .
H14 H 0.8891 0.6055 1.0605 0.050 Uiso 1 1 calc R . . . .
C22 C 0.3568(10) 0.2417(5) 1.0030(3) 0.028(3) Uani 0.702(12) 1 d . U P A 3
C23 C 0.4305(5) 0.2114(5) 1.0027(2) 0.0317(18) Uani 0.702(12) 1 d . . P A 3
C24 C 0.4032(8) 0.1209(6) 0.9840(3) 0.054(3) Uani 0.702(12) 1 d . . P A 3
H24 H 0.4528 0.0996 0.9835 0.065 Uiso 0.702(12) 1 calc R . P A 3
C25 C 0.3087(8) 0.0625(7) 0.9666(4) 0.070(4) Uani 0.702(12) 1 d . . P A 3
H25 H 0.2924 0.0008 0.9553 0.084 Uiso 0.702(12) 1 calc R . P A 3
C26 C 0.2360(6) 0.0944(5) 0.9656(2) 0.057(3) Uani 0.702(12) 1 d . . P A 3
H26 H 0.1702 0.0554 0.9524 0.069 Uiso 0.702(12) 1 calc R . P A 3
C27 C 0.2599(6) 0.1832(7) 0.9838(3) 0.039(2) Uani 0.702(12) 1 d . . P A 3
H27 H 0.2101 0.2046 0.9833 0.047 Uiso 0.702(12) 1 calc R . P A 3
C01Q C 0.2334(3) 0.6173(4) 0.60763(13) 0.0454(11) Uani 1 1 d . . . . .
H01Q H 0.2002 0.6551 0.5998 0.054 Uiso 1 1 calc R . . . .
C01R C 1.1252(3) 0.8018(3) 0.92068(15) 0.0447(10) Uani 1 1 d . . . . .
H01R H 1.1070 0.8506 0.9133 0.054 Uiso 1 1 calc R . . . .
C01S C 0.3237(3) 0.3765(4) 0.68428(13) 0.0440(11) Uani 1 1 d . . . . .
C1A C 1.0061(3) 0.3505(4) 0.64603(14) 0.0453(11) Uani 1 1 d . . . . .
H1A H 1.0296 0.3451 0.6190 0.054 Uiso 1 1 calc R . . . .
C12 C 0.9292(3) 0.5847(3) 0.95934(13) 0.0382(9) Uani 1 1 d . . . . .
H12 H 0.9695 0.5694 0.9423 0.046 Uiso 1 1 calc R . . . .
C01V C 0.8732(3) 0.5259(3) 0.78257(12) 0.0375(9) Uani 1 1 d . . . . .
H01V H 0.8469 0.5503 0.7587 0.045 Uiso 1 1 calc R . . . .
C17 C 0.8380(3) 0.8284(3) 0.88794(15) 0.0411(10) Uani 1 1 d . . . . .
C01X C 0.3371(3) 0.3629(4) 0.55751(14) 0.0499(12) Uani 1 1 d . . . . .
H01X H 0.3163 0.4098 0.5497 0.060 Uiso 1 1 calc R . . . .
C01Y C 0.1892(3) 0.5236(4) 0.59521(14) 0.0474(11) Uani 1 1 d . . . . .
H01Y H 0.1248 0.4963 0.5785 0.057 Uiso 1 1 calc R . . . .
C01Z C 0.6156(4) 0.2054(3) 0.75700(14) 0.0451(10) Uani 1 1 d . . . . .
H01Z H 0.6853 0.2348 0.7651 0.054 Uiso 1 1 calc R . . . .
C020 C 0.3750(3) 0.6003(4) 0.64277(13) 0.0476(11) Uani 1 1 d . . . . .
H020 H 0.4393 0.6282 0.6595 0.057 Uiso 1 1 calc R . . . .
C021 C 0.3273(3) 0.6559(4) 0.63186(14) 0.0503(11) Uani 1 1 d . . . . .
H021 H 0.3590 0.7207 0.6410 0.060 Uiso 1 1 calc R . . . .
C022 C 1.2419(3) 0.6344(4) 0.74016(15) 0.0519(12) Uani 1 1 d . . . . .
H022 H 1.2363 0.5966 0.7144 0.062 Uiso 1 1 calc R . . . .
C023 C 0.5487(3) 0.4722(4) 0.70079(13) 0.0440(10) Uani 1 1 d . . . . .
H023 H 0.5111 0.4244 0.7182 0.053 Uiso 1 1 calc R . . . .
C024 C 0.2803(3) 0.3858(4) 0.75883(14) 0.0505(12) Uani 1 1 d . . . . .
H024 H 0.2851 0.4228 0.7847 0.061 Uiso 1 1 calc R . . . .
C025 C 0.6503(3) 0.5224(4) 0.71467(14) 0.0499(12) Uani 1 1 d . . . . .
H025 H 0.6798 0.5068 0.7409 0.060 Uiso 1 1 calc R . . . .
C026 C 1.1834(4) 0.7230(3) 0.97396(15) 0.0497(11) Uani 1 1 d . . . . .
H026 H 1.2059 0.7170 1.0039 0.060 Uiso 1 1 calc R . . . .
C43 C 1.0599(3) 0.3486(4) 0.68581(13) 0.0454(10) Uani 1 1 d . . . . .
H43 H 1.1200 0.3431 0.6863 0.054 Uiso 1 1 calc R . . . .
C51 C 0.6595(3) 0.2595(4) 0.63242(14) 0.0488(12) Uani 1 1 d . . . . .
H51A H 0.6097 0.2460 0.6055 0.059 Uiso 1 1 calc R . . . .
H51B H 0.6263 0.2541 0.6590 0.059 Uiso 1 1 calc R . . . .
C029 C 1.2582(3) 0.7411(3) 0.81625(16) 0.0436(10) Uani 1 1 d . . . . .
H029 H 1.2654 0.7791 0.8422 0.052 Uiso 1 1 calc R . . . .
C50 C 0.6990(3) 0.3625(4) 0.50042(14) 0.0573(14) Uani 1 1 d . . . . .
H50 H 0.7375 0.3427 0.4844 0.069 Uiso 1 1 calc R . . . .
C02B C 0.5691(3) 0.2554(3) 0.73585(13) 0.0445(10) Uani 1 1 d . . . . .
H02B H 0.6071 0.3180 0.7296 0.053 Uiso 1 1 calc R . . . .
C02C C 0.5006(3) 0.4903(4) 0.66216(13) 0.0453(11) Uani 1 1 d . . . . .
C47 C 0.5887(3) 0.4195(5) 0.54591(14) 0.0611(15) Uani 1 1 d . . . . .
H47 H 0.5499 0.4385 0.5622 0.073 Uiso 1 1 calc R . . . .
C02F C 0.5627(4) 0.1120(3) 0.76681(13) 0.0455(11) Uani 1 1 d . . . . .
C02G C 0.3959(4) 0.2255(4) 0.57684(16) 0.0568(13) Uani 1 1 d . . . . .
H02G H 0.4171 0.1786 0.5841 0.068 Uiso 1 1 calc R . . . .
C02H C 1.3107(3) 0.7824(4) 0.7816(2) 0.0571(14) Uani 1 1 d . . . . .
H02H H 1.3527 0.8474 0.7843 0.069 Uiso 1 1 calc R . . . .
C02I C 1.3013(3) 0.7287(4) 0.74352(18) 0.0577(14) Uani 1 1 d . . . . .
H02I H 1.3358 0.7568 0.7197 0.069 Uiso 1 1 calc R . . . .
C02K C 0.2252(4) 0.2900(4) 0.75586(15) 0.0566(13) Uani 1 1 d . . . . .
H02K H 0.1924 0.2609 0.7799 0.068 Uiso 1 1 calc R . . . .
C02L C 0.2663(3) 0.2812(4) 0.68272(15) 0.0500(11) Uani 1 1 d . . . . .
H02L H 0.2592 0.2441 0.6565 0.060 Uiso 1 1 calc R . . . .
C02M C 0.7081(3) 0.5930(4) 0.69151(16) 0.0542(12) Uani 1 1 d . . . . .
H02M H 0.7768 0.6270 0.7014 0.065 Uiso 1 1 calc R . . . .
C21 C 0.7283(4) 0.8691(3) 0.91834(16) 0.0472(11) Uani 1 1 d . . . . .
H21 H 0.6723 0.8523 0.9331 0.057 Uiso 1 1 calc R . . . .
C02O C 1.1595(4) 0.7956(3) 0.96464(16) 0.0511(11) Uani 1 1 d . . . . .
H02O H 1.1662 0.8402 0.9876 0.061 Uiso 1 1 calc R . . . .
C02P C 0.8337(4) 0.2010(3) 0.89004(16) 0.0504(11) Uani 1 1 d . . . . .
H02P H 0.8424 0.2169 0.9211 0.060 Uiso 1 1 calc R . . . .
C52 C 0.7031(3) 0.1914(4) 0.63244(15) 0.0533(12) Uani 1 1 d . . . . .
C02R C 0.8064(4) 0.1546(3) 0.79972(16) 0.0511(11) Uani 1 1 d . . . . .
H02R H 0.7983 0.1408 0.7685 0.061 Uiso 1 1 calc R . . . .
C02S C 0.5635(3) 0.5622(4) 0.63887(15) 0.0507(12) Uani 1 1 d . . . . .
H02S H 0.5358 0.5764 0.6118 0.061 Uiso 1 1 calc R . . . .
C02T C 0.4689(4) 0.2154(4) 0.72389(14) 0.0538(13) Uani 1 1 d . . . . .
H02T H 0.4377 0.2507 0.7099 0.065 Uiso 1 1 calc R . . . .
C02U C 0.7397(4) 0.1477(3) 0.86725(14) 0.0456(10) Uani 1 1 d . . . . .
H02U H 0.6852 0.1289 0.8832 0.055 Uiso 1 1 calc R . . . .
C57 C 0.9339(10) 0.5564(11) 0.6054(5) 0.045(4) Uani 0.685(13) 1 d . . P B 7
C02W C 0.3305(4) 0.2992(5) 0.52391(15) 0.0605(14) Uani 1 1 d . . . . .
H02W H 0.3067 0.3043 0.4940 0.073 Uiso 1 1 calc R . . . .
C02X C 0.2179(4) 0.2371(4) 0.71834(17) 0.0588(13) Uani 1 1 d . . . . .
H02X H 0.1805 0.1713 0.7163 0.071 Uiso 1 1 calc R . . . .
B02Y B 1.1342(3) 0.5912(3) 0.85404(13) 0.0302(9) Uani 1 1 d . . . . .
C02Z C 0.6641(4) 0.6137(4) 0.65341(18) 0.0590(13) Uani 1 1 d . . . . .
H02Z H 0.7024 0.6632 0.6370 0.071 Uiso 1 1 calc R . . . .
C030 C 0.9153(4) 0.2315(3) 0.86781(16) 0.0527(12) Uani 1 1 d . . . . .
H030 H 0.9796 0.2678 0.8835 0.063 Uiso 1 1 calc R . . . .
C031 C 0.5414(4) -0.0012(3) 0.83290(14) 0.0435(10) Uani 1 1 d . . . . .
C58 C 0.9773(11) 0.7109(12) 0.6645(6) 0.053(3) Uani 0.685(13) 1 d . . P B 7
H58 H 0.9894 0.7614 0.6852 0.064 Uiso 0.685(13) 1 calc R . P B 7
C49 C 0.6305(4) 0.3849(5) 0.47700(15) 0.0698(18) Uani 1 1 d . . . . .
H49 H 0.6227 0.3824 0.4454 0.084 Uiso 1 1 calc R . . . .
C48 C 0.5725(4) 0.4114(5) 0.50002(16) 0.0729(19) Uani 1 1 d . . . . .
H48 H 0.5216 0.4238 0.4843 0.087 Uiso 1 1 calc R . . . .
C035 C 0.7222(4) 0.1202(3) 0.82117(15) 0.0450(10) Uani 1 1 d . . . . .
C036 C 0.9012(4) 0.2079(3) 0.82231(19) 0.0561(13) Uani 1 1 d . . . . .
H036 H 0.9561 0.2282 0.8066 0.067 Uiso 1 1 calc R . . . .
C56 C 0.8126(4) 0.1494(4) 0.60302(16) 0.0617(14) Uani 1 1 d . . . . .
H56 H 0.8583 0.1592 0.5828 0.074 Uiso 1 1 calc R . . . .
C18 C 0.8838(4) 0.9159(3) 0.87315(19) 0.0568(13) Uani 1 1 d . . . . .
H18 H 0.9368 0.9302 0.8566 0.068 Uiso 1 1 calc R . . . .
C03A C 0.3581(4) 0.2287(5) 0.53344(16) 0.0638(15) Uani 1 1 d . . . . .
H03A H 0.3512 0.1836 0.5107 0.077 Uiso 1 1 calc R . . . .
C03C C 0.6209(4) -0.0278(3) 0.76244(17) 0.0598(14) Uani 1 1 d . . . . .
C03D C 0.4140(4) 0.1256(4) 0.73195(17) 0.0645(15) Uani 1 1 d . . . . .
H03D H 0.3445 0.0977 0.7235 0.077 Uiso 1 1 calc R . . . .
C03E C 0.5396(4) -0.0816(3) 0.85073(16) 0.0509(11) Uani 1 1 d . . . . .
H03E H 0.5766 -0.1099 0.8391 0.061 Uiso 1 1 calc R . . . .
C60 C 0.8747(9) 0.2385(8) 0.5136(3) 0.051(3) Uani 0.698(13) 1 d . . P C 5
C03G C 0.4864(4) 0.0359(3) 0.85195(15) 0.0511(11) Uani 1 1 d . . . . .
H03G H 0.4857 0.0915 0.8413 0.061 Uiso 1 1 calc R . . . .
C61 C 0.9158(10) 0.6976(11) 0.6253(5) 0.063(4) Uani 0.685(13) 1 d . . P B 7
H61 H 0.8890 0.7406 0.6178 0.076 Uiso 0.685(13) 1 calc R . P B 7
C03I C 0.4319(5) -0.0038(4) 0.88598(16) 0.0584(13) Uani 1 1 d . . . . .
H03I H 0.3951 0.0243 0.8979 0.070 Uiso 1 1 calc R . . . .
C63 C 0.9998(7) 0.5767(6) 0.6447(3) 0.043(2) Uani 0.685(13) 1 d . . P B 7
H63 H 1.0309 0.5367 0.6515 0.052 Uiso 0.685(13) 1 calc R . P B 7
C28 C 0.6217(6) 0.3856(5) 0.9068(3) 0.0306(18) Uani 0.675(11) 1 d . . P D 1
C29 C 0.5980(7) 0.3093(6) 0.8760(3) 0.030(2) Uani 0.675(11) 1 d . . P D 1
H29 H 0.6245 0.2657 0.8822 0.036 Uiso 0.675(11) 1 calc R . P D 1
C30 C 0.5344(9) 0.2980(8) 0.8358(4) 0.040(2) Uani 0.675(11) 1 d . . P D 1
H30 H 0.5186 0.2468 0.8149 0.048 Uiso 0.675(11) 1 calc R . P D 1
C31 C 0.4955(5) 0.3597(4) 0.82686(19) 0.041(2) Uani 0.675(11) 1 d . . P D 1
H31 H 0.4534 0.3518 0.7996 0.049 Uiso 0.675(11) 1 calc R . P D 1
C32 C 0.5171(7) 0.4335(5) 0.8572(3) 0.0309(18) Uani 0.675(11) 1 d . . P D 1
H32 H 0.4879 0.4751 0.8508 0.037 Uiso 0.675(11) 1 calc R . P D 1
C33 C 0.5798(7) 0.4486(6) 0.8965(4) 0.029(2) Uani 0.675(11) 1 d . . P D 1
C03M C 0.4605(4) 0.0746(3) 0.75268(16) 0.0597(14) Uani 1 1 d . . . . .
H03M H 0.4212 0.0114 0.7575 0.072 Uiso 1 1 calc R . . . .
C19 C 0.8521(4) 0.9823(3) 0.8825(2) 0.0612(14) Uani 1 1 d . . . . .
H19 H 0.8847 1.0440 0.8739 0.073 Uiso 1 1 calc R . . . .
C03O C 0.7056(6) -0.1259(4) 0.7462(2) 0.0759(18) Uani 1 1 d . . . . .
H03O H 0.7592 -0.1412 0.7544 0.091 Uiso 1 1 calc R . . . .
C03P C 0.4867(4) -0.1224(3) 0.88453(17) 0.0554(12) Uani 1 1 d . . . . .
H03P H 0.4882 -0.1773 0.8957 0.066 Uiso 1 1 calc R . . . .
C20 C 0.7714(4) 0.9572(3) 0.90488(19) 0.0599(13) Uani 1 1 d . . . . .
H20 H 0.7462 1.0009 0.9108 0.072 Uiso 1 1 calc R . . . .
C03R C 0.6376(5) -0.1695(4) 0.7087(2) 0.0759(18) Uani 1 1 d . . . . .
H03R H 0.6428 -0.2164 0.6910 0.091 Uiso 1 1 calc R . . . .
C03T C 0.5525(5) -0.0721(4) 0.72454(19) 0.0727(17) Uani 1 1 d . . . . .
H03T H 0.4996 -0.0558 0.7162 0.087 Uiso 1 1 calc R . . . .
C03U C 0.6944(5) -0.0599(3) 0.77145(19) 0.0652(15) Uani 1 1 d . . . . .
H03U H 0.7408 -0.0330 0.7977 0.078 Uiso 1 1 calc R . . . .
C53 C 0.6830(4) 0.1183(4) 0.66113(17) 0.0632(15) Uani 1 1 d . . . . .
H53 H 0.6370 0.1086 0.6812 0.076 Uiso 1 1 calc R . . . .
B03W B 0.3826(3) 0.4327(4) 0.64356(15) 0.0461(13) Uani 1 1 d . . . . .
C03X C 0.4317(4) -0.0839(3) 0.90213(16) 0.0560(13) Uani 1 1 d . . . . .
H03X H 0.3944 -0.1123 0.9251 0.067 Uiso 1 1 calc R . . . .
C55 C 0.7958(4) 0.0773(4) 0.63017(18) 0.0672(15) Uani 1 1 d . . . . .
H55 H 0.8293 0.0390 0.6283 0.081 Uiso 1 1 calc R . . . .
C65 C 0.9207(13) 0.1220(9) 0.4941(5) 0.071(4) Uani 0.698(13) 1 d . . P C 5
H65 H 0.9715 0.1026 0.4923 0.085 Uiso 0.698(13) 1 calc R . P C 5
C54 C 0.7304(4) 0.0610(4) 0.66002(18) 0.0651(15) Uani 1 1 d . . . . .
H54 H 0.7181 0.0119 0.6793 0.078 Uiso 1 1 calc R . . . .
C34 C 0.5350(5) 0.2667(5) 1.0219(2) 0.0440(19) Uani 0.702(12) 1 d . . P A 3
H34A H 0.5747 0.2884 0.9978 0.066 Uiso 0.702(12) 1 calc GR . P A 3
H34B H 0.5581 0.2279 1.0402 0.066 Uiso 0.702(12) 1 calc GR . P A 3
H34C H 0.5414 0.3206 1.0405 0.066 Uiso 0.702(12) 1 calc GR . P A 3
C67 C 0.8924(7) 0.6170(8) 0.5956(4) 0.051(3) Uani 0.685(13) 1 d . . P B 7
C044 C 0.5621(5) -0.1438(4) 0.6976(2) 0.083(2) Uani 1 1 d . . . . .
H044 H 0.5152 -0.1734 0.6717 0.099 Uiso 1 1 calc R . . . .
B045 B 0.6118(4) 0.0507(3) 0.79484(17) 0.0470(12) Uani 1 1 d . . . . .
C68 C 0.7779(9) 0.1760(8) 0.4967(3) 0.060(3) Uani 0.698(13) 1 d . . P C 5
H68 H 0.7262 0.1946 0.4971 0.072 Uiso 0.698(13) 1 calc R . P C 5
C35 C 0.6891(6) 0.3953(5) 0.9494(3) 0.043(2) Uani 0.675(11) 1 d . . P D 1
H35A H 0.6615 0.3383 0.9650 0.064 Uiso 0.675(11) 1 calc GR . P D 1
H35B H 0.6956 0.4485 0.9685 0.064 Uiso 0.675(11) 1 calc GR . P D 1
H35C H 0.7541 0.4053 0.9426 0.064 Uiso 0.675(11) 1 calc GR . P D 1
C70 C 1.0225(5) 0.6530(6) 0.6748(2) 0.054(3) Uani 0.685(13) 1 d . . P B 7
H70 H 1.0675 0.6647 0.7015 0.065 Uiso 0.685(13) 1 calc R . P B 7
C72 C 0.9512(6) 0.2117(6) 0.5132(2) 0.055(3) Uani 0.698(13) 1 d . . P C 5
C73 C 0.8223(7) 0.6090(7) 0.5531(4) 0.058(2) Uani 0.685(13) 1 d . . P B 7
H73A H 0.8177 0.5587 0.5325 0.087 Uiso 0.685(13) 1 calc GR . P B 7
H73B H 0.8474 0.6680 0.5389 0.087 Uiso 0.685(13) 1 calc GR . P B 7
H73C H 0.7567 0.5951 0.5606 0.087 Uiso 0.685(13) 1 calc GR . P B 7
C77 C 1.0538(7) 0.2733(7) 0.5340(3) 0.060(3) Uani 0.698(13) 1 d . . P C 5
H77A H 1.0611 0.3371 0.5388 0.090 Uiso 0.698(13) 1 calc GR . P C 5
H77B H 1.0999 0.2724 0.5143 0.090 Uiso 0.698(13) 1 calc GR . P C 5
H77C H 1.0682 0.2509 0.5627 0.090 Uiso 0.698(13) 1 calc GR . P C 5
C04E C 1.0281(10) 0.8269(8) 0.7752(3) 0.109(3) Uani 1 1 d . . . . .
C81 C 0.8307(10) 0.0603(8) 0.4782(3) 0.084(4) Uani 0.698(13) 1 d . . P C 5
H81 H 0.8177 -0.0003 0.4665 0.101 Uiso 0.698(13) 1 calc R . P C 5
C04G C 1.3018(7) 0.1580(7) 0.8513(4) 0.113(3) Uani 1 1 d . . . . .
H04D H 1.3376 0.1281 0.8378 0.170 Uiso 1 1 calc GR . . . .
H04E H 1.3311 0.1787 0.8825 0.170 Uiso 1 1 calc GR . . . .
H04F H 1.3058 0.2119 0.8349 0.170 Uiso 1 1 calc GR . . . .
C04H C 1.2050(7) 0.0955(8) 0.8492(3) 0.119(3) Uani 1 1 d . . . . .
C83 C 0.7564(7) 0.0876(7) 0.4794(3) 0.082(4) Uani 0.698(13) 1 d . . P C 5
H83 H 0.6902 0.0456 0.4682 0.098 Uiso 0.698(13) 1 calc R . P C 5
C04J C 1.1264(10) 0.8774(9) 0.7700(4) 0.132(4) Uani 1 1 d . . . . .
H04A H 1.1318 0.9243 0.7486 0.197 Uiso 1 1 calc GR . . . .
H04B H 1.1516 0.8350 0.7589 0.197 Uiso 1 1 calc GR . . . .
H04C H 1.1651 0.9085 0.7988 0.197 Uiso 1 1 calc GR . . . .
N04L N 1.1270(8) 0.0466(13) 0.8488(5) 0.236(8) Uani 1 1 d . . . . .
N0AA N 0.9428(9) 0.7895(7) 0.7763(3) 0.137(3) Uani 1 1 d . . . . .
C22A C 0.202(2) 0.1747(11) 0.9735(6) 0.063(7) Uani 0.298(12) 1 d . . P A 4
H22A H 0.2051 0.2134 0.9484 0.094 Uiso 0.298(12) 1 calc GR . P A 4
H22B H 0.1873 0.2017 0.9993 0.094 Uiso 0.298(12) 1 calc GR . P A 4
H22C H 0.1499 0.1115 0.9651 0.094 Uiso 0.298(12) 1 calc GR . P A 4
C23A C 0.2983(12) 0.1707(12) 0.9852(7) 0.061(8) Uani 0.298(12) 1 d . . P A 4
C24A C 0.3065(13) 0.0906(10) 0.9720(7) 0.061(9) Uani 0.298(12) 1 d G U P A 4
H24A H 0.2505 0.0387 0.9569 0.074 Uiso 0.298(12) 1 calc R . P A 4
C25A C 0.3967(14) 0.0865(10) 0.9810(6) 0.060(8) Uani 0.298(12) 1 d G U P A 4
H25A H 0.4023 0.0317 0.9720 0.072 Uiso 0.298(12) 1 calc R . P A 4
C26A C 0.4786(12) 0.1624(11) 1.0031(5) 0.075(7) Uani 0.298(12) 1 d G U P A 4
H26A H 0.5402 0.1596 1.0092 0.091 Uiso 0.298(12) 1 calc R . P A 4
C27A C 0.4703(13) 0.2425(9) 1.0163(5) 0.047(6) Uani 0.298(12) 1 d G U P A 4
H27A H 0.5263 0.2944 1.0314 0.056 Uiso 0.298(12) 1 calc R . P A 4
C28A C 0.3802(14) 0.2466(11) 1.0073(7) 0.050(13) Uani 0.298(12) 1 d G U P A 4
C29A C 0.4835(12) 0.4387(10) 0.8403(6) 0.028(4) Uani 0.325(11) 1 d . . P D 2
H29A H 0.4646 0.4735 0.8612 0.043 Uiso 0.325(11) 1 calc GR . P D 2
H29B H 0.4245 0.3851 0.8256 0.043 Uiso 0.325(11) 1 calc GR . P D 2
H29C H 0.5162 0.4795 0.8178 0.043 Uiso 0.325(11) 1 calc GR . P D 2
C30A C 0.6031(11) 0.4445(12) 0.9060(5) 0.008(4) Uani 0.325(11) 1 d . U P D 2
C31A C 0.5517(11) 0.4058(10) 0.8648(5) 0.023(3) Uani 0.325(11) 1 d . . P D 2
C32A C 0.5618(13) 0.3251(13) 0.8475(7) 0.027(5) Uani 0.325(11) 1 d . U P D 2
H32A H 0.5235 0.2946 0.8197 0.032 Uiso 0.325(11) 1 calc R . P D 2
C33A C 0.6205(18) 0.2914(17) 0.8678(8) 0.040(5) Uani 0.325(11) 1 d . . P D 2
H33A H 0.6285 0.2419 0.8536 0.048 Uiso 0.325(11) 1 calc R . P D 2
C34A C 0.6707(8) 0.3299(7) 0.9104(3) 0.024(3) Uani 0.325(11) 1 d . . P D 2
H34D H 0.7109 0.3046 0.9260 0.029 Uiso 0.325(11) 1 calc R . P D 2
C35A C 0.6620(13) 0.4052(9) 0.9300(7) 0.022(3) Uani 0.325(11) 1 d . . P D 2
H35D H 0.6951 0.4305 0.9592 0.026 Uiso 0.325(11) 1 calc R . P D 2
C57A C 0.8489(12) 0.6934(12) 0.5874(5) 0.054(5) Uani 0.315(13) 1 d . . P B 8
H57A H 0.8142 0.7204 0.5688 0.065 Uiso 0.315(13) 1 calc R . P B 8
C59A C 0.9658(10) 0.6200(13) 0.6382(4) 0.036(4) Uani 0.315(13) 1 d . . P B 8
C60A C 1.0373(14) 0.5883(12) 0.6641(6) 0.044(5) Uani 0.315(13) 1 d . . P B 8
H60A H 1.1037 0.6397 0.6686 0.067 Uiso 0.315(13) 1 calc GR . P B 8
H60B H 1.0375 0.5353 0.6472 0.067 Uiso 0.315(13) 1 calc GR . P B 8
H60C H 1.0167 0.5694 0.6930 0.067 Uiso 0.315(13) 1 calc GR . P B 8
C64A C 0.8976(17) 0.730(2) 0.6298(10) 0.056(7) Uani 0.315(13) 1 d . . P B 8
H64A H 0.8887 0.7799 0.6430 0.067 Uiso 0.315(13) 1 calc R . P B 8
C66A C 0.8566(17) 0.6116(10) 0.5747(9) 0.032(4) Uani 0.315(13) 1 d . U P B 8
H66A H 0.8179 0.5777 0.5476 0.038 Uiso 0.315(13) 1 calc R . P B 8
C68A C 0.954(3) 0.700(3) 0.6523(15) 0.064(12) Uani 0.315(13) 1 d . U P B 8
H68A H 0.9906 0.7328 0.6800 0.077 Uiso 0.315(13) 1 calc R . P B 8
C72A C 1.0237(9) 0.1949(12) 0.5204(4) 0.063(7) Uani 0.302(13) 1 d . . P C 6
H72A H 1.0885 0.1993 0.5272 0.075 Uiso 0.302(13) 1 calc R . P C 6
C74A C 1.0050(9) 0.2702(9) 0.5314(4) 0.051(6) Uani 0.302(13) 1 d G . P C 6
H74A H 1.0569 0.3261 0.5457 0.061 Uiso 0.302(13) 1 calc R . P C 6
C76A C 0.9101(11) 0.2637(10) 0.5214(5) 0.037(6) Uani 0.302(13) 1 d G U P C 6
C77A C 0.8341(8) 0.1819(12) 0.5005(5) 0.047(5) Uani 0.302(13) 1 d G U P C 6
C78A C 0.8529(12) 0.1066(10) 0.4895(5) 0.072(8) Uani 0.302(13) 1 d G . P C 6
H78A H 0.8009 0.0507 0.4752 0.087 Uiso 0.302(13) 1 calc R . P C 6
C70A C 0.9477(14) 0.1131(11) 0.4995(5) 0.037(6) Uani 0.302(13) 1 d G . P C 6
H70A H 0.9605 0.0616 0.4919 0.044 Uiso 0.302(13) 1 calc R . P C 6
C80A C 0.733(2) 0.178(2) 0.4884(10) 0.062(7) Uani 0.302(13) 1 d . . P C 6
H80A H 0.7152 0.2015 0.5142 0.093 Uiso 0.302(13) 1 calc GR . P C 6
H80B H 0.6855 0.1136 0.4795 0.093 Uiso 0.302(13) 1 calc GR . P C 6
H80C H 0.7338 0.2170 0.4636 0.093 Uiso 0.302(13) 1 calc GR . P C 6
C84A C 0.918(2) 0.5748(17) 0.5993(10) 0.025(6) Uani 0.315(13) 1 d . U P B 8
C1F C 0.8685(3) 0.7534(3) 0.87940(14) 0.0361(9) Uani 1 1 d . . . . .
H1FA H 0.9199 0.7570 0.9040 0.043 Uiso 1 1 calc R . . . .
H1FB H 0.8975 0.7631 0.8514 0.043 Uiso 1 1 calc R . . . .


_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
Cr01 N4 2.106(3) . ?
Cr01 N3 2.132(3) . ?
Cr01 N1 1.988(3) . ?
Cr01 N2 2.002(3) 2_667 ?
Cr01 N5 2.063(3) . ?
Cr01 N6 2.166(3) . ?
Cr02 N9 2.127(3) . ?
Cr02 N10 2.074(3) . ?
Cr02 N11 2.097(4) . ?
Cr02 N8 1.994(4) . ?
Cr02 N7 1.982(4) . ?
Cr02 N12 2.180(5) . ?
N4 C11 1.353(5) . ?
N4 C15 1.345(5) . ?
N3 C10 1.485(5) . ?
N3 C4 1.482(5) . ?
N3 C1F 1.496(5) . ?
N1 C2 1.362(5) . ?
N1 C33 1.430(10) . ?
N1 C30A 1.453(19) . ?
N2 Cr01 2.002(3) 2_667 ?
N2 C3 1.366(5) . ?
N2 C22 1.438(8) . ?
N2 C28A 1.449(12) . ?
N9 C39 1.497(5) . ?
N9 C45 1.484(6) . ?
N9 C51 1.484(6) . ?
N5 C9 1.338(5) . ?
N5 C5 1.357(5) . ?
N10 C40 1.358(5) . ?
N10 C1A 1.339(6) . ?
N11 C46 1.364(6) . ?
N11 C50 1.358(6) . ?
N8 C38 1.357(6) . ?
N8 C60 1.525(12) . ?
N8 C76A 1.305(12) . ?
N7 C37 1.366(5) . ?
N7 C57 1.337(18) . ?
N7 C84A 1.57(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.398(5) . ?
C1 C3 1.397(5) . ?
C2 C3 1.446(5) 2_667 ?
N6 C17 1.350(6) . ?
N6 C21 1.350(6) . ?
C3 C2 1.446(5) 2_667 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.501(5) . ?
C11 C12 1.378(6) . ?
C00J C00O 1.392(6) . ?
C00J C00Q 1.409(5) . ?
C00J B02Y 1.645(6) . ?
C00K C00M 1.404(6) . ?
C00K C01K 1.407(5) . ?
C00K B02Y 1.648(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.377(6) . ?
C00M H00M 0.9500 . ?
C00M C01R 1.381(7) . ?
C40 C39 1.492(6) . ?
C40 C41 1.402(5) . ?
C00O H00O 0.9500 . ?
C00O C00P 1.397(6) . ?
C00P H00P 0.9500 . ?
C00P C012 1.388(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C015 1.389(6) . ?
N12 C52 1.350(6) . ?
N12 C56 1.359(7) . ?
C00S C014 1.406(5) . ?
C00S C018 1.407(5) . ?
C00S B02Y 1.635(5) . ?
C5 C4 1.514(6) . ?
C5 C6 1.378(6) . ?
C46 C45 1.508(6) . ?
C46 C47 1.378(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C37 C36 1.405(6) . ?
C37 C38 1.443(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.380(6) . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.384(5) . ?
C00Z C01A 1.394(6) . ?
C010 C017 1.402(7) . ?
C010 C029 1.384(6) . ?
C010 B02Y 1.660(6) . ?
C36 H36 0.9500 . ?
C36 C38 1.412(6) 2_766 ?
C012 H012 0.9500 . ?
C012 C015 1.375(6) . ?
C013 C01H 1.401(6) . ?
C013 C020 1.401(7) . ?
C013 B03W 1.648(7) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C38 C36 1.412(6) 2_766 ?
C017 H017 0.9500 . ?
C017 C022 1.391(6) . ?
C018 H018 0.9500 . ?
C018 C01V 1.389(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C01A H01A 0.9500 . ?
C01A C01V 1.375(6) . ?
C01B H01B 0.9500 . ?
C01B C01J 1.415(7) . ?
C01B C02G 1.373(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C01F H01F 0.9500 . ?
C01F C01S 1.404(7) . ?
C01F C024 1.392(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(6) . ?
C01H H01H 0.9500 . ?
C01H C01Y 1.382(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(7) . ?
C01J C01X 1.394(6) . ?
C01J B03W 1.631(8) . ?
C01K H01K 0.9500 . ?
C01K C026 1.381(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(6) . ?
C13 C12 1.384(6) . ?
C8 H8 0.9500 . ?
C14 H14 0.9500 . ?
C22 C23 1.395(13) . ?
C22 C27 1.400(17) . ?
C23 C24 1.404(12) . ?
C23 C34 1.477(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.360(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(13) . ?
C27 H27 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01Y 1.371(7) . ?
C01Q C021 1.385(6) . ?
C01R H01R 0.9500 . ?
C01R C02O 1.390(7) . ?
C01S C02L 1.384(7) . ?
C01S B03W 1.662(6) . ?
C1A H1A 0.9500 . ?
C1A C43 1.376(6) . ?
C12 H12 0.9500 . ?
C01V H01V 0.9500 . ?
C17 C18 1.376(6) . ?
C17 C1F 1.482(6) . ?
C01X H01X 0.9500 . ?
C01X C02W 1.389(8) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C02B 1.387(7) . ?
C01Z C02F 1.413(6) . ?
C020 H020 0.9500 . ?
C020 C021 1.384(7) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C02I 1.375(8) . ?
C023 H023 0.9500 . ?
C023 C025 1.401(6) . ?
C023 C02C 1.400(6) . ?
C024 H024 0.9500 . ?
C024 C02K 1.385(8) . ?
C025 H025 0.9500 . ?
C025 C02M 1.367(8) . ?
C026 H026 0.9500 . ?
C026 C02O 1.374(7) . ?
C43 H43 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.493(8) . ?
C029 H029 0.9500 . ?
C029 C02H 1.400(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.359(7) . ?
C02B H02B 0.9500 . ?
C02B C02T 1.368(7) . ?
C02C C02S 1.409(7) . ?
C02C B03W 1.639(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(7) . ?
C02F C03M 1.405(7) . ?
C02F B045 1.648(7) . ?
C02G H02G 0.9500 . ?
C02G C03A 1.378(7) . ?
C02H H02H 0.9500 . ?
C02H C02I 1.382(9) . ?
C02I H02I 0.9500 . ?
C02K H02K 0.9500 . ?
C02K C02X 1.369(8) . ?
C02L H02L 0.9500 . ?
C02L C02X 1.410(7) . ?
C02M H02M 0.9500 . ?
C02M C02Z 1.376(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.365(7) . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02P C02U 1.389(7) . ?
C02P C030 1.390(8) . ?
C52 C53 1.414(8) . ?
C02R H02R 0.9500 . ?
C02R C035 1.408(7) . ?
C02R C036 1.394(7) . ?
C02S H02S 0.9500 . ?
C02S C02Z 1.394(7) . ?
C02T H02T 0.9500 . ?
C02T C03D 1.358(8) . ?
C02U H02U 0.9500 . ?
C02U C035 1.415(7) . ?
C57 C63 1.392(18) . ?
C57 C67 1.375(16) . ?
C02W H02W 0.9500 . ?
C02W C03A 1.377(9) . ?
C02X H02X 0.9500 . ?
C02Z H02Z 0.9500 . ?
C030 H030 0.9500 . ?
C030 C036 1.390(8) . ?
C031 C03E 1.388(6) . ?
C031 C03G 1.383(7) . ?
C031 B045 1.658(7) . ?
C58 H58 0.9500 . ?
C58 C61 1.37(2) . ?
C58 C70 1.383(19) . ?
C49 H49 0.9500 . ?
C49 C48 1.380(8) . ?
C48 H48 0.9500 . ?
C035 B045 1.647(7) . ?
C036 H036 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.376(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(7) . ?
C03A H03A 0.9500 . ?
C03C C03T 1.393(8) . ?
C03C C03U 1.411(9) . ?
C03C B045 1.640(8) . ?
C03D H03D 0.9500 . ?
C03D C03M 1.394(8) . ?
C03E H03E 0.9500 . ?
C03E C03P 1.380(7) . ?
C60 C68 1.397(17) . ?
C60 C72 1.398(13) . ?
C03G H03G 0.9500 . ?
C03G C03I 1.394(7) . ?
C61 H61 0.9500 . ?
C61 C67 1.44(2) . ?
C03I H03I 0.9500 . ?
C03I C03X 1.372(7) . ?
C63 H63 0.9500 . ?
C63 C70 1.397(14) . ?
C28 C29 1.408(14) . ?
C28 C33 1.418(12) . ?
C28 C35 1.504(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.411(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.359(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(16) . ?
C03M H03M 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.387(8) . ?
C03O H03O 0.9500 . ?
C03O C03R 1.378(10) . ?
C03O C03U 1.371(8) . ?
C03P H03P 0.9500 . ?
C03P C03X 1.376(7) . ?
C20 H20 0.9500 . ?
C03R H03R 0.9500 . ?
C03R C044 1.379(10) . ?
C03T H03T 0.9500 . ?
C03T C044 1.461(9) . ?
C03U H03U 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.384(9) . ?
C03X H03X 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.375(8) . ?
C65 H65 0.9500 . ?
C65 C72 1.388(17) . ?
C65 C81 1.316(18) . ?
C54 H54 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C67 C73 1.530(14) . ?
C044 H044 0.9500 . ?
C68 H68 0.9500 . ?
C68 C83 1.378(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C70 H70 0.9500 . ?
C72 C77 1.486(12) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C04E C04J 1.391(17) . ?
C04E N0AA 1.177(15) . ?
C81 H81 0.9500 . ?
C81 C83 1.375(18) . ?
C04G H04D 0.9800 . ?
C04G H04E 0.9800 . ?
C04G H04F 0.9800 . ?
C04G C04H 1.370(13) . ?
C04H N04L 1.102(14) . ?
C83 H83 0.9500 . ?
C04J H04A 0.9800 . ?
C04J H04B 0.9800 . ?
C04J H04C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22A C23A 1.49(4) . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.3900 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29A C31A 1.47(2) . ?
C30A C31A 1.366(19) . ?
C30A C35A 1.43(3) . ?
C31A C32A 1.45(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.32(3) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.40(3) . ?
C34A H34D 0.9500 . ?
C34A C35A 1.394(17) . ?
C35A H35D 0.9500 . ?
C57A H57A 0.9500 . ?
C57A C64A 1.38(3) . ?
C57A C66A 1.41(2) . ?
C59A C60A 1.52(3) . ?
C59A C68A 1.42(5) . ?
C59A C84A 1.32(4) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C64A H64A 0.9500 . ?
C64A C68A 1.28(5) . ?
C66A H66A 0.9500 . ?
C66A C84A 1.44(3) . ?
C68A H68A 0.9500 . ?
C72A H72A 0.9500 . ?
C72A C74A 1.3900 . ?
C72A C70A 1.3900 . ?
C74A H74A 0.9500 . ?
C74A C76A 1.3900 . ?
C76A C77A 1.3900 . ?
C77A C78A 1.3900 . ?
C77A C80A 1.50(3) . ?
C78A H78A 0.9500 . ?
C78A C70A 1.3900 . ?
C70A H70A 0.9500 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?

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
N4 Cr01 N3 77.30(11) . . ?
N4 Cr01 N6 104.31(13) . . ?
N3 Cr01 N6 78.14(12) . . ?
N1 Cr01 N4 86.75(11) . . ?
N1 Cr01 N3 106.43(12) . . ?
N1 Cr01 N2 79.74(11) . 2_667 ?
N1 Cr01 N5 90.19(12) . . ?
N1 Cr01 N6 168.81(13) . . ?
N2 Cr01 N4 95.58(12) 2_667 . ?
N2 Cr01 N3 170.07(12) 2_667 . ?
N2 Cr01 N5 106.99(13) 2_667 . ?
N2 Cr01 N6 97.24(12) 2_667 . ?
N5 Cr01 N4 156.31(13) . . ?
N5 Cr01 N3 81.09(12) . . ?
N5 Cr01 N6 80.34(13) . . ?
N9 Cr02 N12 78.70(15) . . ?
N10 Cr02 N9 80.88(13) . . ?
N10 Cr02 N11 156.58(16) . . ?
N10 Cr02 N12 78.01(15) . . ?
N11 Cr02 N9 77.51(13) . . ?
N11 Cr02 N12 106.20(16) . . ?
N8 Cr02 N9 170.35(14) . . ?
N8 Cr02 N10 106.93(14) . . ?
N8 Cr02 N11 95.52(14) . . ?
N8 Cr02 N12 97.12(16) . . ?
N7 Cr02 N9 105.55(15) . . ?
N7 Cr02 N10 90.41(14) . . ?
N7 Cr02 N11 86.78(15) . . ?
N7 Cr02 N8 80.45(16) . . ?
N7 Cr02 N12 167.00(15) . . ?
C11 N4 Cr01 115.4(2) . . ?
C15 N4 Cr01 126.3(3) . . ?
C15 N4 C11 117.8(3) . . ?
C10 N3 Cr01 108.4(2) . . ?
C10 N3 C1F 105.8(3) . . ?
C4 N3 Cr01 109.7(2) . . ?
C4 N3 C10 112.1(3) . . ?
C4 N3 C1F 112.3(3) . . ?
C1F N3 Cr01 108.4(2) . . ?
C2 N1 Cr01 116.2(2) . . ?
C2 N1 C33 117.1(4) . . ?
C2 N1 C30A 115.0(6) . . ?
C33 N1 Cr01 126.4(3) . . ?
C30A N1 Cr01 126.7(6) . . ?
C3 N2 Cr01 115.5(2) . 2_667 ?
C3 N2 C22 119.1(4) . . ?
C3 N2 C28A 114.1(8) . . ?
C22 N2 Cr01 125.2(4) . 2_667 ?
C28A N2 Cr01 129.6(8) . 2_667 ?
C39 N9 Cr02 109.6(2) . . ?
C45 N9 Cr02 108.6(2) . . ?
C45 N9 C39 112.1(4) . . ?
C45 N9 C51 107.9(3) . . ?
C51 N9 Cr02 107.2(3) . . ?
C51 N9 C39 111.3(3) . . ?
C9 N5 Cr01 125.8(3) . . ?
C9 N5 C5 118.8(3) . . ?
C5 N5 Cr01 115.4(2) . . ?
C40 N10 Cr02 115.1(3) . . ?
C1A N10 Cr02 125.2(3) . . ?
C1A N10 C40 119.5(3) . . ?
C46 N11 Cr02 115.1(3) . . ?
C50 N11 Cr02 126.8(3) . . ?
C50 N11 C46 117.2(4) . . ?
C38 N8 Cr02 114.8(3) . . ?
C38 N8 C60 119.7(5) . . ?
C60 N8 Cr02 124.8(4) . . ?
C76A N8 Cr02 132.6(6) . . ?
C76A N8 C38 111.5(7) . . ?
C37 N7 Cr02 114.6(3) . . ?
C37 N7 C84A 113.9(11) . . ?
C57 N7 Cr02 125.5(6) . . ?
C57 N7 C37 119.7(7) . . ?
C84A N7 Cr02 129.7(11) . . ?
C2 C1 H1 119.8 . . ?
C3 C1 H1 119.8 . . ?
C3 C1 C2 120.5(3) . . ?
N1 C2 C1 126.2(3) . . ?
N1 C2 C3 114.0(3) . 2_667 ?
C1 C2 C3 119.8(3) . 2_667 ?
C17 N6 Cr01 114.9(3) . . ?
C21 N6 Cr01 126.4(3) . . ?
C21 N6 C17 117.5(3) . . ?
N2 C3 C1 126.2(3) . . ?
N2 C3 C2 114.1(3) . 2_667 ?
C1 C3 C2 119.7(3) . 2_667 ?
N3 C10 H10A 110.0 . . ?
N3 C10 H10B 110.0 . . ?
N3 C10 C11 108.4(3) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
N4 C11 C10 115.6(3) . . ?
N4 C11 C12 122.4(3) . . ?
C12 C11 C10 121.8(4) . . ?
C00O C00J C00Q 114.8(4) . . ?
C00O C00J B02Y 124.5(3) . . ?
C00Q C00J B02Y 120.3(3) . . ?
C00M C00K C01K 114.4(4) . . ?
C00M C00K B02Y 120.0(3) . . ?
C01K C00K B02Y 125.6(3) . . ?
N5 C9 H9 118.7 . . ?
N5 C9 C8 122.7(4) . . ?
C8 C9 H9 118.7 . . ?
C00K C00M H00M 118.2 . . ?
C01R C00M C00K 123.6(4) . . ?
C01R C00M H00M 118.2 . . ?
N10 C40 C39 117.1(3) . . ?
N10 C40 C41 120.4(4) . . ?
C41 C40 C39 122.4(4) . . ?
C00J C00O H00O 118.4 . . ?
C00J C00O C00P 123.3(3) . . ?
C00P C00O H00O 118.4 . . ?
C00O C00P H00P 120.2 . . ?
C012 C00P C00O 119.7(4) . . ?
C012 C00P H00P 120.2 . . ?
C00J C00Q H00Q 118.7 . . ?
C015 C00Q C00J 122.6(4) . . ?
C015 C00Q H00Q 118.7 . . ?
C52 N12 Cr02 112.3(4) . . ?
C52 N12 C56 116.7(4) . . ?
C56 N12 Cr02 125.6(3) . . ?
C014 C00S C018 114.9(3) . . ?
C014 C00S B02Y 122.8(3) . . ?
C018 C00S B02Y 122.2(3) . . ?
N5 C5 C4 116.6(3) . . ?
N5 C5 C6 121.4(4) . . ?
C6 C5 C4 121.8(4) . . ?
N11 C46 C45 115.7(4) . . ?
N11 C46 C47 121.8(4) . . ?
C47 C46 C45 122.4(4) . . ?
N3 C4 C5 111.7(3) . . ?
N3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N7 C37 C36 125.4(4) . . ?
N7 C37 C38 114.6(4) . . ?
C36 C37 C38 120.0(4) . . ?
N4 C15 H15 118.7 . . ?
N4 C15 C14 122.5(4) . . ?
C14 C15 H15 118.7 . . ?
C014 C00Z H00Z 120.3 . . ?
C014 C00Z C01A 119.4(4) . . ?
C01A C00Z H00Z 120.3 . . ?
C017 C010 B02Y 118.7(4) . . ?
C029 C010 C017 115.6(4) . . ?
C029 C010 B02Y 125.6(4) . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C38 120.2(5) . 2_766 ?
C38 C36 H36 119.9 2_766 . ?
C00P C012 H012 120.6 . . ?
C015 C012 C00P 118.9(4) . . ?
C015 C012 H012 120.6 . . ?
C01H C013 B03W 118.9(4) . . ?
C020 C013 C01H 115.1(4) . . ?
C020 C013 B03W 125.8(4) . . ?
C00S C014 H014 118.3 . . ?
C00Z C014 C00S 123.3(3) . . ?
C00Z C014 H014 118.3 . . ?
C00Q C015 H015 119.7 . . ?
C012 C015 C00Q 120.6(4) . . ?
C012 C015 H015 119.7 . . ?
N8 C38 C37 114.2(4) . . ?
N8 C38 C36 126.0(5) . 2_766 ?
C36 C38 C37 119.8(4) 2_766 . ?
C010 C017 H017 118.4 . . ?
C022 C017 C010 123.3(4) . . ?
C022 C017 H017 118.4 . . ?
C00S C018 H018 118.8 . . ?
C01V C018 C00S 122.5(4) . . ?
C01V C018 H018 118.8 . . ?
N9 C39 H39A 109.3 . . ?
N9 C39 H39B 109.3 . . ?
C40 C39 N9 111.7(4) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C00Z C01A H01A 120.4 . . ?
C01V C01A C00Z 119.3(4) . . ?
C01V C01A H01A 120.4 . . ?
C01J C01B H01B 118.2 . . ?
C02G C01B H01B 118.2 . . ?
C02G C01B C01J 123.7(4) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.9(4) . . ?
C7 C6 H6 120.5 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.0(4) . . ?
C42 C41 H41 120.5 . . ?
N9 C45 C46 108.5(4) . . ?
N9 C45 H45A 110.0 . . ?
N9 C45 H45B 110.0 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
C01S C01F H01F 118.6 . . ?
C024 C01F H01F 118.6 . . ?
C024 C01F C01S 122.8(5) . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C013 C01H H01H 118.9 . . ?
C01Y C01H C013 122.2(5) . . ?
C01Y C01H H01H 118.9 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C01B C01J B03W 119.8(4) . . ?
C01X C01J C01B 113.5(4) . . ?
C01X C01J B03W 126.7(5) . . ?
C00K C01K H01K 118.9 . . ?
C026 C01K C00K 122.3(4) . . ?
C026 C01K H01K 118.9 . . ?
C14 C13 H13 120.3 . . ?
C14 C13 C12 119.3(4) . . ?
C12 C13 H13 120.3 . . ?
C9 C8 C7 118.5(4) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C15 C14 H14 120.5 . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 H14 120.5 . . ?
C23 C22 N2 121.7(10) . . ?
C23 C22 C27 119.8(7) . . ?
C27 C22 N2 118.2(9) . . ?
C22 C23 C24 117.8(8) . . ?
C22 C23 C34 124.7(7) . . ?
C24 C23 C34 117.5(7) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.8(9) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(10) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(8) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.5(8) . . ?
C26 C27 H27 119.7 . . ?
C01Y C01Q H01Q 120.7 . . ?
C01Y C01Q C021 118.6(5) . . ?
C021 C01Q H01Q 120.7 . . ?
C00M C01R H01R 120.0 . . ?
C00M C01R C02O 120.0(4) . . ?
C02O C01R H01R 120.0 . . ?
C01F C01S B03W 119.2(5) . . ?
C02L C01S C01F 115.6(4) . . ?
C02L C01S B03W 125.2(4) . . ?
N10 C1A H1A 118.8 . . ?
N10 C1A C43 122.5(4) . . ?
C43 C1A H1A 118.8 . . ?
C11 C12 C13 118.7(4) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C018 C01V H01V 119.8 . . ?
C01A C01V C018 120.5(4) . . ?
C01A C01V H01V 119.8 . . ?
N6 C17 C18 122.4(4) . . ?
N6 C17 C1F 115.1(3) . . ?
C18 C17 C1F 122.5(4) . . ?
C01J C01X H01X 118.3 . . ?
C02W C01X C01J 123.4(5) . . ?
C02W C01X H01X 118.3 . . ?
C01H C01Y H01Y 119.5 . . ?
C01Q C01Y C01H 121.1(4) . . ?
C01Q C01Y H01Y 119.5 . . ?
C02B C01Z H01Z 119.0 . . ?
C02B C01Z C02F 122.0(4) . . ?
C02F C01Z H01Z 119.0 . . ?
C013 C020 H020 118.6 . . ?
C021 C020 C013 122.9(4) . . ?
C021 C020 H020 118.6 . . ?
C01Q C021 H021 120.0 . . ?
C020 C021 C01Q 120.0(5) . . ?
C020 C021 H021 120.0 . . ?
C017 C022 H022 120.5 . . ?
C02I C022 C017 119.1(5) . . ?
C02I C022 H022 120.5 . . ?
C025 C023 H023 118.9 . . ?
C02C C023 H023 118.9 . . ?
C02C C023 C025 122.2(4) . . ?
C01F C024 H024 120.3 . . ?
C02K C024 C01F 119.3(5) . . ?
C02K C024 H024 120.3 . . ?
C023 C025 H025 119.2 . . ?
C02M C025 C023 121.7(4) . . ?
C02M C025 H025 119.2 . . ?
C01K C026 H026 119.2 . . ?
C02O C026 C01K 121.6(4) . . ?
C02O C026 H026 119.2 . . ?
C42 C43 H43 120.7 . . ?
C1A C43 C42 118.7(4) . . ?
C1A C43 H43 120.7 . . ?
N9 C51 H51A 109.8 . . ?
N9 C51 H51B 109.8 . . ?
N9 C51 C52 109.2(4) . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
C010 C029 H029 118.9 . . ?
C010 C029 C02H 122.3(5) . . ?
C02H C029 H029 118.9 . . ?
N11 C50 H50 118.4 . . ?
N11 C50 C49 123.2(5) . . ?
C49 C50 H50 118.4 . . ?
C01Z C02B H02B 119.7 . . ?
C02T C02B C01Z 120.6(4) . . ?
C02T C02B H02B 119.7 . . ?
C023 C02C C02S 114.1(4) . . ?
C023 C02C B03W 124.6(4) . . ?
C02S C02C B03W 121.3(4) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(5) . . ?
C48 C47 H47 120.5 . . ?
C01Z C02F B045 124.7(4) . . ?
C03M C02F C01Z 114.5(4) . . ?
C03M C02F B045 120.7(4) . . ?
C01B C02G H02G 119.7 . . ?
C01B C02G C03A 120.6(5) . . ?
C03A C02G H02G 119.7 . . ?
C029 C02H H02H 120.0 . . ?
C02I C02H C029 120.0(5) . . ?
C02I C02H H02H 120.0 . . ?
C022 C02I C02H 119.8(4) . . ?
C022 C02I H02I 120.1 . . ?
C02H C02I H02I 120.1 . . ?
C024 C02K H02K 119.9 . . ?
C02X C02K C024 120.2(5) . . ?
C02X C02K H02K 119.9 . . ?
C01S C02L H02L 118.6 . . ?
C01S C02L C02X 122.9(5) . . ?
C02X C02L H02L 118.6 . . ?
C025 C02M H02M 120.9 . . ?
C025 C02M C02Z 118.2(4) . . ?
C02Z C02M H02M 120.9 . . ?
N6 C21 H21 118.7 . . ?
N6 C21 C20 122.6(4) . . ?
C20 C21 H21 118.7 . . ?
C01R C02O H02O 121.0 . . ?
C026 C02O C01R 118.0(4) . . ?
C026 C02O H02O 121.0 . . ?
C02U C02P H02P 119.7 . . ?
C02U C02P C030 120.6(5) . . ?
C030 C02P H02P 119.7 . . ?
N12 C52 C51 114.0(4) . . ?
N12 C52 C53 121.7(5) . . ?
C53 C52 C51 124.3(4) . . ?
C035 C02R H02R 118.5 . . ?
C036 C02R H02R 118.5 . . ?
C036 C02R C035 122.9(5) . . ?
C02C C02S H02S 118.2 . . ?
C02Z C02S C02C 123.6(4) . . ?
C02Z C02S H02S 118.2 . . ?
C02B C02T H02T 119.9 . . ?
C03D C02T C02B 120.2(5) . . ?
C03D C02T H02T 119.9 . . ?
C02P C02U H02U 118.8 . . ?
C02P C02U C035 122.4(5) . . ?
C035 C02U H02U 118.8 . . ?
N7 C57 C63 122.0(11) . . ?
N7 C57 C67 120.5(12) . . ?
C67 C57 C63 117.4(14) . . ?
C01X C02W H02W 119.6 . . ?
C03A C02W C01X 120.7(4) . . ?
C03A C02W H02W 119.6 . . ?
C02K C02X C02L 119.3(5) . . ?
C02K C02X H02X 120.4 . . ?
C02L C02X H02X 120.4 . . ?
C00J B02Y C00K 113.6(3) . . ?
C00J B02Y C010 103.9(3) . . ?
C00K B02Y C010 111.9(3) . . ?
C00S B02Y C00J 112.1(3) . . ?
C00S B02Y C00K 105.9(3) . . ?
C00S B02Y C010 109.5(3) . . ?
C02M C02Z C02S 120.2(5) . . ?
C02M C02Z H02Z 119.9 . . ?
C02S C02Z H02Z 119.9 . . ?
C02P C030 H030 120.5 . . ?
C036 C030 C02P 118.9(5) . . ?
C036 C030 H030 120.5 . . ?
C03E C031 B045 122.2(4) . . ?
C03G C031 C03E 114.8(4) . . ?
C03G C031 B045 122.8(4) . . ?
C61 C58 H58 119.1 . . ?
C61 C58 C70 121.8(17) . . ?
C70 C58 H58 119.1 . . ?
C50 C49 H49 120.6 . . ?
C50 C49 C48 118.8(4) . . ?
C48 C49 H49 120.6 . . ?
C47 C48 C49 119.6(5) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C02R C035 C02U 115.1(4) . . ?
C02R C035 B045 122.4(4) . . ?
C02U C035 B045 122.4(4) . . ?
C02R C036 H036 120.0 . . ?
C030 C036 C02R 120.0(5) . . ?
C030 C036 H036 120.0 . . ?
N12 C56 H56 118.0 . . ?
N12 C56 C55 124.0(5) . . ?
C55 C56 H56 118.0 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.3 . . ?
C02G C03A H03A 121.0 . . ?
C02W C03A C02G 118.1(5) . . ?
C02W C03A H03A 121.0 . . ?
C03T C03C C03U 114.3(5) . . ?
C03T C03C B045 122.0(6) . . ?
C03U C03C B045 123.6(5) . . ?
C02T C03D H03D 120.3 . . ?
C02T C03D C03M 119.5(5) . . ?
C03M C03D H03D 120.3 . . ?
C031 C03E H03E 118.5 . . ?
C03P C03E C031 123.1(5) . . ?
C03P C03E H03E 118.5 . . ?
C68 C60 N8 118.6(9) . . ?
C68 C60 C72 120.1(11) . . ?
C72 C60 N8 121.2(9) . . ?
C031 C03G H03G 118.3 . . ?
C031 C03G C03I 123.5(4) . . ?
C03I C03G H03G 118.3 . . ?
C58 C61 H61 120.7 . . ?
C58 C61 C67 118.6(16) . . ?
C67 C61 H61 120.7 . . ?
C03G C03I H03I 120.2 . . ?
C03X C03I C03G 119.5(5) . . ?
C03X C03I H03I 120.2 . . ?
C57 C63 H63 118.5 . . ?
C57 C63 C70 123.1(12) . . ?
C70 C63 H63 118.5 . . ?
C29 C28 C33 118.4(9) . . ?
C29 C28 C35 118.2(8) . . ?
C33 C28 C35 123.3(8) . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(10) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(10) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(9) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(10) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 N1 119.6(9) . . ?
C32 C33 N1 120.7(8) . . ?
C32 C33 C28 119.7(9) . . ?
C02F C03M H03M 118.4 . . ?
C03D C03M C02F 123.2(4) . . ?
C03D C03M H03M 118.4 . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.4(4) . . ?
C20 C19 H19 120.8 . . ?
C03R C03O H03O 120.6 . . ?
C03U C03O H03O 120.6 . . ?
C03U C03O C03R 118.7(7) . . ?
C03E C03P H03P 119.8 . . ?
C03X C03P C03E 120.3(4) . . ?
C03X C03P H03P 119.8 . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C03O C03R H03R 120.6 . . ?
C03O C03R C044 118.8(6) . . ?
C044 C03R H03R 120.6 . . ?
C03C C03T H03T 120.1 . . ?
C03C C03T C044 119.9(7) . . ?
C044 C03T H03T 120.1 . . ?
C03C C03U H03U 116.6 . . ?
C03O C03U C03C 126.7(6) . . ?
C03O C03U H03U 116.6 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.1(5) . . ?
C54 C53 H53 120.0 . . ?
C013 B03W C01S 103.9(3) . . ?
C01J B03W C013 113.7(3) . . ?
C01J B03W C01S 112.0(4) . . ?
C01J B03W C02C 106.6(4) . . ?
C02C B03W C013 111.1(4) . . ?
C02C B03W C01S 109.7(3) . . ?
C03I C03X C03P 118.9(5) . . ?
C03I C03X H03X 120.6 . . ?
C03P C03X H03X 120.6 . . ?
C56 C55 H55 120.2 . . ?
C54 C55 C56 119.7(6) . . ?
C54 C55 H55 120.2 . . ?
C72 C65 H65 115.8 . . ?
C81 C65 H65 115.8 . . ?
C81 C65 C72 128.4(16) . . ?
C53 C54 H54 121.1 . . ?
C55 C54 C53 117.8(5) . . ?
C55 C54 H54 121.1 . . ?
C23 C34 H34A 109.5 . . ?
C23 C34 H34B 109.5 . . ?
C23 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C57 C67 C61 121.1(13) . . ?
C57 C67 C73 125.0(12) . . ?
C61 C67 C73 113.9(13) . . ?
C03R C044 C03T 121.6(6) . . ?
C03R C044 H044 119.2 . . ?
C03T C044 H044 119.2 . . ?
C02F B045 C031 108.1(4) . . ?
C035 B045 C02F 110.1(3) . . ?
C035 B045 C031 107.7(4) . . ?
C03C B045 C02F 112.2(4) . . ?
C03C B045 C031 109.7(4) . . ?
C03C B045 C035 108.9(4) . . ?
C60 C68 H68 119.6 . . ?
C83 C68 C60 120.8(13) . . ?
C83 C68 H68 119.6 . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C58 C70 C63 117.9(10) . . ?
C58 C70 H70 121.0 . . ?
C63 C70 H70 121.0 . . ?
C60 C72 C77 121.7(9) . . ?
C65 C72 C60 113.8(11) . . ?
C65 C72 C77 124.4(11) . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N0AA C04E C04J 173.1(10) . . ?
C65 C81 H81 121.6 . . ?
C65 C81 C83 116.8(13) . . ?
C83 C81 H81 121.6 . . ?
H04D C04G H04E 109.5 . . ?
H04D C04G H04F 109.5 . . ?
H04E C04G H04F 109.5 . . ?
C04H C04G H04D 109.5 . . ?
C04H C04G H04E 109.5 . . ?
C04H C04G H04F 109.5 . . ?
N04L C04H C04G 177.7(15) . . ?
C68 C83 H83 120.0 . . ?
C81 C83 C68 120.1(10) . . ?
C81 C83 H83 120.0 . . ?
C04E C04J H04A 109.5 . . ?
C04E C04J H04B 109.5 . . ?
C04E C04J H04C 109.5 . . ?
H04A C04J H04B 109.5 . . ?
H04A C04J H04C 109.5 . . ?
H04B C04J H04C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C23A C22A H22A 109.5 . . ?
C23A C22A H22B 109.5 . . ?
C23A C22A H22C 109.5 . . ?
C24A C23A C22A 118.8(13) . . ?
C24A C23A C28A 120.0 . . ?
C28A C23A C22A 121.1(13) . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C23A C28A N2 123.2(12) . . ?
C27A C28A N2 116.5(12) . . ?
C27A C28A C23A 120.0 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C31A C29A H29A 109.5 . . ?
C31A C29A H29B 109.5 . . ?
C31A C29A H29C 109.5 . . ?
C31A C30A N1 122.8(15) . . ?
C31A C30A C35A 120.3(17) . . ?
C35A C30A N1 116.8(13) . . ?
C30A C31A C29A 122.4(14) . . ?
C30A C31A C32A 116.3(17) . . ?
C32A C31A C29A 121.1(14) . . ?
C31A C32A H32A 117.8 . . ?
C33A C32A C31A 124.3(19) . . ?
C33A C32A H32A 117.8 . . ?
C32A C33A H33A 120.6 . . ?
C32A C33A C34A 119(2) . . ?
C34A C33A H33A 120.6 . . ?
C33A C34A H34D 119.9 . . ?
C35A C34A C33A 120.2(16) . . ?
C35A C34A H34D 119.9 . . ?
C30A C35A H35D 120.1 . . ?
C34A C35A C30A 119.8(18) . . ?
C34A C35A H35D 120.1 . . ?
C64A C57A H57A 123.8 . . ?
C64A C57A C66A 112(2) . . ?
C66A C57A H57A 123.8 . . ?
C68A C59A C60A 123(2) . . ?
C84A C59A C60A 118(2) . . ?
C84A C59A C68A 119(2) . . ?
C59A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
C59A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57A C64A H64A 118.4 . . ?
C68A C64A C57A 123(3) . . ?
C68A C64A H64A 118.4 . . ?
C57A C66A H66A 117.2 . . ?
C57A C66A C84A 126(2) . . ?
C84A C66A H66A 117.2 . . ?
C59A C68A H68A 118.2 . . ?
C64A C68A C59A 124(4) . . ?
C64A C68A H68A 118.2 . . ?
C74A C72A H72A 120.0 . . ?
C74A C72A C70A 120.0 . . ?
C70A C72A H72A 120.0 . . ?
C72A C74A H74A 120.0 . . ?
C76A C74A C72A 120.0 . . ?
C76A C74A H74A 120.0 . . ?
N8 C76A C74A 118.5(11) . . ?
N8 C76A C77A 121.3(11) . . ?
C74A C76A C77A 120.0 . . ?
C76A C77A C80A 118.9(18) . . ?
C78A C77A C76A 120.0 . . ?
C78A C77A C80A 121.0(18) . . ?
C77A C78A H78A 120.0 . . ?
C70A C78A C77A 120.0 . . ?
C70A C78A H78A 120.0 . . ?
C72A C70A H70A 120.0 . . ?
C78A C70A C72A 120.0 . . ?
C78A C70A H70A 120.0 . . ?
C77A C80A H80A 109.5 . . ?
C77A C80A H80B 109.5 . . ?
C77A C80A H80C 109.5 . . ?
H80A C80A H80B 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C59A C84A N7 130(2) . . ?
C59A C84A C66A 115(2) . . ?
C66A C84A N7 115(2) . . ?
N3 C1F H1FA 109.2 . . ?
N3 C1F H1FB 109.2 . . ?
C17 C1F N3 111.9(3) . . ?
C17 C1F H1FA 109.2 . . ?
C17 C1F H1FB 109.2 . . ?
H1FA C1F H1FB 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C33_a N1 C2 C1 7.6(7) . . . . ?
Cr01 N4 C11 C10 -2.3(4) . . . . ?
Cr01 N4 C11 C12 -178.5(3) . . . . ?
Cr01 N4 C15 C14 175.1(3) . . . . ?
Cr01 N3 C10 C11 -41.3(3) . . . . ?
Cr01 N3 C4 C5 25.0(4) . . . . ?
Cr01 N3 C1F C17 -37.4(4) . . . . ?
Cr01 N1 C2 C1 -177.1(3) . . . . ?
Cr01 N1 C2 C3 3.9(4) . . . 2_667 ?
Cr01 N1 C33 C28 105.3(6) . . . . ?
Cr01 N1 C33 C32 -76.8(8) . . . . ?
Cr01 N1 C30A C31A -89.7(13) . . . . ?
Cr01 N1 C30A C35A 90.8(12) . . . . ?
Cr01 N2 C3 C1 -175.0(3) 2_667 . . . ?
Cr01 N2 C3 C2 5.7(4) 2_667 . . 2_667 ?
Cr01 N2 C22 C23 -117.6(6) 2_667 . . . ?
Cr01 N2 C22 C27 56.6(9) 2_667 . . . ?
Cr01 N2 C28A C23A 66.8(14) 2_667 . . . ?
Cr01 N2 C28A C27A -106.8(10) 2_667 . . . ?
Cr01 N5 C9 C8 176.6(3) . . . . ?
Cr01 N5 C5 C4 9.9(4) . . . . ?
Cr01 N5 C5 C6 -174.8(3) . . . . ?
Cr01 N6 C17 C18 171.8(4) . . . . ?
Cr01 N6 C17 C1F -8.5(5) . . . . ?
Cr01 N6 C21 C20 -171.0(4) . . . . ?
Cr02 N9 C39 C40 -25.3(4) . . . . ?
Cr02 N9 C45 C46 40.1(4) . . . . ?
Cr02 N9 C51 C52 44.6(4) . . . . ?
Cr02 N10 C40 C39 -10.7(5) . . . . ?
Cr02 N10 C40 C41 172.3(3) . . . . ?
Cr02 N10 C1A C43 -174.2(4) . . . . ?
Cr02 N11 C46 C45 -1.5(5) . . . . ?
Cr02 N11 C46 C47 175.7(4) . . . . ?
Cr02 N11 C50 C49 -171.5(5) . . . . ?
Cr02 N8 C38 C37 9.6(4) . . . . ?
Cr02 N8 C38 C36 -171.5(3) . . . 2_766 ?
Cr02 N8 C60 C68 55.8(10) . . . . ?
Cr02 N8 C60 C72 -120.1(7) . . . . ?
Cr02 N8 C76A C74A -102.5(10) . . . . ?
Cr02 N8 C76A C77A 72.4(12) . . . . ?
Cr02 N7 C37 C36 174.5(3) . . . . ?
Cr02 N7 C37 C38 -7.3(4) . . . . ?
Cr02 N7 C57 C63 75.2(13) . . . . ?
Cr02 N7 C57 C67 -107.5(11) . . . . ?
Cr02 N7 C84A C59A 83(3) . . . . ?
Cr02 N7 C84A C66A -93(2) . . . . ?
Cr02 N12 C52 C51 22.2(5) . . . . ?
Cr02 N12 C52 C53 -155.4(4) . . . . ?
Cr02 N12 C56 C55 151.8(5) . . . . ?
N4 C11 C12 C13 4.2(6) . . . . ?
N4 C15 C14 C13 0.5(6) . . . . ?
N3 C10 C11 N4 29.4(4) . . . . ?
N3 C10 C11 C12 -154.4(4) . . . . ?
N1 C30A C31A C29A -5(2) . . . . ?
N1 C30A C31A C32A 179.9(12) . . . . ?
N1 C30A C35A C34A -177.4(9) . . . . ?
N2 C22 C23 C24 172.3(7) . . . . ?
N2 C22 C23 C34 -5.8(10) . . . . ?
N2 C22 C27 C26 -172.6(8) . . . . ?
N9 C51 C52 N12 -45.5(5) . . . . ?
N9 C51 C52 C53 132.0(4) . . . . ?
N5 C9 C8 C7 -1.0(6) . . . . ?
N5 C5 C4 N3 -23.8(5) . . . . ?
N5 C5 C6 C7 -3.0(6) . . . . ?
N10 C40 C39 N9 24.5(5) . . . . ?
N10 C40 C41 C42 3.6(6) . . . . ?
N10 C1A C43 C42 1.1(8) . . . . ?
N11 C46 C45 N9 -26.0(5) . . . . ?
N11 C46 C47 C48 -4.0(9) . . . . ?
N11 C50 C49 C48 -1.7(10) . . . . ?
N8 C60 C68 C83 -176.0(7) . . . . ?
N8 C60 C72 C65 177.2(9) . . . . ?
N8 C60 C72 C77 0.7(12) . . . . ?
N8 C76A C77A C78A -174.8(13) . . . . ?
N8 C76A C77A C80A 7.7(19) . . . . ?
N7 C37 C36 C38 -179.7(3) . . . 2_766 ?
N7 C37 C38 N8 -1.5(5) . . . . ?
N7 C37 C38 C36 179.5(3) . . . 2_766 ?
N7 C57 C63 C70 179.5(8) . . . . ?
N7 C57 C67 C61 -178.1(10) . . . . ?
N7 C57 C67 C73 -0.3(17) . . . . ?
C2 N1 C33 C28 -79.9(7) . . . . ?
C2 N1 C33 C32 98.0(7) . . . . ?
C2 N1 C30A C31A 107.6(12) . . . . ?
C2 N1 C30A C35A -72.0(12) . . . . ?
C2 C1 C3 N2 -177.8(3) . . . . ?
C2 C1 C3 C2 1.5(5) . . . 2_667 ?
N6 C17 C18 C19 0.1(8) . . . . ?
N6 C17 C1F N3 30.9(5) . . . . ?
N6 C21 C20 C19 1.2(9) . . . . ?
C3 N2 C22 C23 67.5(8) . . . . ?
C3 N2 C22 C27 -118.3(6) . . . . ?
C3 N2 C28A C23A -124.0(10) . . . . ?
C3 N2 C28A C27A 62.4(11) . . . . ?
C3 C1 C2 N1 179.5(3) . . . . ?
C3 C1 C2 C3 -1.5(5) . . . 2_667 ?
C10 N3 C4 C5 145.4(3) . . . . ?
C10 N3 C1F C17 -153.5(3) . . . . ?
C10 C11 C12 C13 -171.8(4) . . . . ?
C11 N4 C15 C14 4.3(5) . . . . ?
C00J C00O C00P C012 -1.2(6) . . . . ?
C00J C00Q C015 C012 1.4(6) . . . . ?
C00K C00M C01R C02O -0.9(7) . . . . ?
C00K C01K C026 C02O 0.8(7) . . . . ?
C9 N5 C5 C4 -171.7(3) . . . . ?
C9 N5 C5 C6 3.6(5) . . . . ?
C00M C00K C01K C026 -2.5(6) . . . . ?
C00M C00K B02Y C00J 172.9(3) . . . . ?
C00M C00K B02Y C00S -63.7(4) . . . . ?
C00M C00K B02Y C010 55.6(4) . . . . ?
C00M C01R C02O C026 -1.1(7) . . . . ?
C40 N10 C1A C43 0.7(7) . . . . ?
C40 C41 C42 C43 -1.7(7) . . . . ?
C00O C00J C00Q C015 -3.2(6) . . . . ?
C00O C00J B02Y C00K 139.7(4) . . . . ?
C00O C00J B02Y C00S 19.7(5) . . . . ?
C00O C00J B02Y C010 -98.5(4) . . . . ?
C00O C00P C012 C015 -0.9(6) . . . . ?
C00P C012 C015 C00Q 0.8(6) . . . . ?
C00Q C00J C00O C00P 3.1(5) . . . . ?
C00Q C00J B02Y C00K -47.1(5) . . . . ?
C00Q C00J B02Y C00S -167.1(3) . . . . ?
C00Q C00J B02Y C010 74.7(4) . . . . ?
N12 C52 C53 C54 0.1(7) . . . . ?
N12 C56 C55 C54 -0.2(9) . . . . ?
C00S C018 C01V C01A -2.3(7) . . . . ?
C5 N5 C9 C8 -1.6(6) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C46 N11 C50 C49 -2.9(8) . . . . ?
C46 C47 C48 C49 -0.9(10) . . . . ?
C4 N3 C10 C11 -162.4(3) . . . . ?
C4 N3 C1F C17 83.9(4) . . . . ?
C4 C5 C6 C7 172.1(4) . . . . ?
C37 N7 C57 C63 -100.9(11) . . . . ?
C37 N7 C57 C67 76.4(13) . . . . ?
C37 N7 C84A C59A -113(2) . . . . ?
C37 N7 C84A C66A 71(2) . . . . ?
C15 N4 C11 C10 169.5(3) . . . . ?
C15 N4 C11 C12 -6.7(5) . . . . ?
C00Z C01A C01V C018 1.6(6) . . . . ?
C010 C017 C022 C02I -0.8(7) . . . . ?
C010 C029 C02H C02I 0.2(7) . . . . ?
C36 C37 C38 N8 176.8(3) . . . . ?
C36 C37 C38 C36 -2.2(6) . . . 2_766 ?
C013 C01H C01Y C01Q -1.4(6) . . . . ?
C013 C020 C021 C01Q 0.3(7) . . . . ?
C014 C00S C018 C01V 0.1(6) . . . . ?
C014 C00S B02Y C00J 42.1(5) . . . . ?
C014 C00S B02Y C00K -82.3(4) . . . . ?
C014 C00S B02Y C010 156.9(4) . . . . ?
C014 C00Z C01A C01V 1.1(6) . . . . ?
C38 N8 C60 C68 -113.7(8) . . . . ?
C38 N8 C60 C72 70.4(9) . . . . ?
C38 N8 C76A C74A 64.2(8) . . . . ?
C38 N8 C76A C77A -120.9(8) . . . . ?
C38 C37 C36 C38 2.2(6) . . . 2_766 ?
C017 C010 C029 C02H 0.5(6) . . . . ?
C017 C010 B02Y C00J 61.0(4) . . . . ?
C017 C010 B02Y C00K -176.1(3) . . . . ?
C017 C010 B02Y C00S -59.0(5) . . . . ?
C017 C022 C02I C02H 1.5(7) . . . . ?
C018 C00S C014 C00Z 2.8(6) . . . . ?
C018 C00S B02Y C00J -140.9(4) . . . . ?
C018 C00S B02Y C00K 94.7(4) . . . . ?
C018 C00S B02Y C010 -26.1(5) . . . . ?
C39 N9 C45 C46 161.3(3) . . . . ?
C39 N9 C51 C52 -75.3(4) . . . . ?
C39 C40 C41 C42 -173.2(4) . . . . ?
C01A C00Z C014 C00S -3.5(6) . . . . ?
C01B C01J C01X C02W 0.9(7) . . . . ?
C01B C01J B03W C013 -173.4(4) . . . . ?
C01B C01J B03W C01S -56.1(5) . . . . ?
C01B C01J B03W C02C 63.8(5) . . . . ?
C01B C02G C03A C02W 1.7(8) . . . . ?
C6 C5 C4 N3 160.9(3) . . . . ?
C6 C7 C8 C9 1.7(6) . . . . ?
C41 C40 C39 N9 -158.7(4) . . . . ?
C41 C42 C43 C1A -0.5(7) . . . . ?
C45 N9 C39 C40 -146.0(3) . . . . ?
C45 N9 C51 C52 161.4(3) . . . . ?
C45 C46 C47 C48 173.1(6) . . . . ?
C01F C01S C02L C02X -1.7(7) . . . . ?
C01F C01S B03W C013 -59.9(5) . . . . ?
C01F C01S B03W C01J 177.0(4) . . . . ?
C01F C01S B03W C02C 58.9(6) . . . . ?
C01F C024 C02K C02X -0.6(7) . . . . ?
C01H C013 C020 C021 -1.5(6) . . . . ?
C01H C013 B03W C01J 48.7(5) . . . . ?
C01H C013 B03W C01S -73.2(4) . . . . ?
C01H C013 B03W C02C 169.0(4) . . . . ?
C01J C01B C02G C03A 0.4(8) . . . . ?
C01J C01X C02W C03A 1.1(8) . . . . ?
C01K C00K C00M C01R 2.6(6) . . . . ?
C01K C00K B02Y C00J -8.6(5) . . . . ?
C01K C00K B02Y C00S 114.8(4) . . . . ?
C01K C00K B02Y C010 -125.9(4) . . . . ?
C01K C026 C02O C01R 1.1(8) . . . . ?
C14 C13 C12 C11 0.9(7) . . . . ?
C22 N2 C3 C1 0.4(8) . . . . ?
C22 N2 C3 C2 -178.9(7) . . . 2_667 ?
C22 N2 C28A C23A -9(4) . . . . ?
C22 N2 C28A C27A 177(5) . . . . ?
C22 C23 C24 C25 -0.3(11) . . . . ?
C23 C22 C27 C26 1.7(11) . . . . ?
C23 C24 C25 C26 2.6(13) . . . . ?
C24 C25 C26 C27 -2.7(14) . . . . ?
C25 C26 C27 C22 0.6(13) . . . . ?
C27 C22 C23 C24 -1.8(9) . . . . ?
C27 C22 C23 C34 -179.9(7) . . . . ?
C01S C01F C024 C02K 0.5(7) . . . . ?
C01S C02L C02X C02K 1.7(8) . . . . ?
C1A N10 C40 C39 173.9(4) . . . . ?
C1A N10 C40 C41 -3.1(6) . . . . ?
C12 C13 C14 C15 -3.1(7) . . . . ?
C17 N6 C21 C20 -4.2(7) . . . . ?
C17 C18 C19 C20 -3.1(9) . . . . ?
C01X C01J B03W C013 7.2(6) . . . . ?
C01X C01J B03W C01S 124.5(5) . . . . ?
C01X C01J B03W C02C -115.5(5) . . . . ?
C01X C02W C03A C02G -2.5(8) . . . . ?
C01Y C01Q C021 C020 0.5(6) . . . . ?
C01Z C02B C02T C03D -1.1(7) . . . . ?
C01Z C02F C03M C03D -2.0(7) . . . . ?
C01Z C02F B045 C031 132.9(4) . . . . ?
C01Z C02F B045 C035 15.4(6) . . . . ?
C01Z C02F B045 C03C -106.1(5) . . . . ?
C020 C013 C01H C01Y 2.1(6) . . . . ?
C020 C013 B03W C01J -135.6(4) . . . . ?
C020 C013 B03W C01S 102.4(5) . . . . ?
C020 C013 B03W C02C -15.4(5) . . . . ?
C021 C01Q C01Y C01H 0.1(6) . . . . ?
C023 C025 C02M C02Z -0.7(8) . . . . ?
C023 C02C C02S C02Z -2.2(8) . . . . ?
C023 C02C B03W C013 132.9(5) . . . . ?
C023 C02C B03W C01J -102.8(5) . . . . ?
C023 C02C B03W C01S 18.6(7) . . . . ?
C024 C01F C01S C02L 0.6(6) . . . . ?
C024 C01F C01S B03W 179.0(4) . . . . ?
C024 C02K C02X C02L -0.5(8) . . . . ?
C025 C023 C02C C02S 0.3(7) . . . . ?
C025 C023 C02C B03W 178.6(5) . . . . ?
C025 C02M C02Z C02S -1.1(8) . . . . ?
C51 N9 C39 C40 93.1(4) . . . . ?
C51 N9 C45 C46 -75.7(4) . . . . ?
C51 C52 C53 C54 -177.2(5) . . . . ?
C029 C010 C017 C022 -0.2(6) . . . . ?
C029 C010 B02Y C00J -116.3(4) . . . . ?
C029 C010 B02Y C00K 6.7(5) . . . . ?
C029 C010 B02Y C00S 123.7(4) . . . . ?
C029 C02H C02I C022 -1.3(7) . . . . ?
C50 N11 C46 C45 -171.4(4) . . . . ?
C50 N11 C46 C47 5.8(7) . . . . ?
C50 C49 C48 C47 3.6(10) . . . . ?
C02B C01Z C02F C03M 1.1(6) . . . . ?
C02B C01Z C02F B045 -175.6(4) . . . . ?
C02B C02T C03D C03M 0.3(8) . . . . ?
C02C C023 C025 C02M 1.1(8) . . . . ?
C02C C02S C02Z C02M 2.6(9) . . . . ?
C47 C46 C45 N9 156.8(5) . . . . ?
C02F C01Z C02B C02T 0.4(7) . . . . ?
C02G C01B C01J C01X -1.7(7) . . . . ?
C02G C01B C01J B03W 178.9(5) . . . . ?
C02L C01S B03W C013 118.4(5) . . . . ?
C02L C01S B03W C01J -4.7(6) . . . . ?
C02L C01S B03W C02C -122.8(5) . . . . ?
C21 N6 C17 C18 3.5(7) . . . . ?
C21 N6 C17 C1F -176.8(4) . . . . ?
C02P C02U C035 C02R -2.9(6) . . . . ?
C02P C02U C035 B045 175.5(4) . . . . ?
C02P C030 C036 C02R 0.0(7) . . . . ?
C52 N12 C56 C55 -0.2(8) . . . . ?
C52 C53 C54 C55 -0.5(8) . . . . ?
C02R C035 B045 C02F -80.6(5) . . . . ?
C02R C035 B045 C031 161.8(4) . . . . ?
C02R C035 B045 C03C 42.8(6) . . . . ?
C02S C02C B03W C013 -49.0(6) . . . . ?
C02S C02C B03W C01J 75.4(6) . . . . ?
C02S C02C B03W C01S -163.3(5) . . . . ?
C02T C03D C03M C02F 1.3(9) . . . . ?
C02U C02P C030 C036 0.2(7) . . . . ?
C02U C035 B045 C02F 101.1(5) . . . . ?
C02U C035 B045 C031 -16.5(6) . . . . ?
C02U C035 B045 C03C -135.5(4) . . . . ?
C57 N7 C37 C36 -9.0(8) . . . . ?
C57 N7 C37 C38 169.2(7) . . . . ?
C57 N7 C84A C59A 1(3) . . . . ?
C57 N7 C84A C66A -175(7) . . . . ?
C57 C63 C70 C58 -0.4(13) . . . . ?
B02Y C00J C00O C00P 176.6(3) . . . . ?
B02Y C00J C00Q C015 -177.0(4) . . . . ?
B02Y C00K C00M C01R -178.7(4) . . . . ?
B02Y C00K C01K C026 178.9(4) . . . . ?
B02Y C00S C014 C00Z -179.9(4) . . . . ?
B02Y C00S C018 C01V -177.2(4) . . . . ?
B02Y C010 C017 C022 -177.8(4) . . . . ?
B02Y C010 C029 C02H 177.9(4) . . . . ?
C030 C02P C02U C035 1.3(7) . . . . ?
C031 C03E C03P C03X 0.3(8) . . . . ?
C031 C03G C03I C03X 0.2(8) . . . . ?
C58 C61 C67 C57 -2.6(17) . . . . ?
C58 C61 C67 C73 179.5(10) . . . . ?
C035 C02R C036 C030 -1.7(7) . . . . ?
C036 C02R C035 C02U 3.1(7) . . . . ?
C036 C02R C035 B045 -175.3(4) . . . . ?
C56 N12 C52 C51 177.8(4) . . . . ?
C56 N12 C52 C53 0.2(7) . . . . ?
C56 C55 C54 C53 0.5(8) . . . . ?
C18 C17 C1F N3 -149.4(5) . . . . ?
C18 C19 C20 C21 2.5(9) . . . . ?
C03C C03T C044 C03R 0.3(8) . . . . ?
C03E C031 C03G C03I -0.8(7) . . . . ?
C03E C031 B045 C02F 156.2(4) . . . . ?
C03E C031 B045 C035 -84.8(5) . . . . ?
C03E C031 B045 C03C 33.6(6) . . . . ?
C03E C03P C03X C03I -1.0(9) . . . . ?
C60 N8 C38 C37 -179.9(6) . . . . ?
C60 N8 C38 C36 -1.0(7) . . . 2_766 ?
C60 N8 C76A C74A -177(3) . . . . ?
C60 N8 C76A C77A -2.3(17) . . . . ?
C60 C68 C83 C81 -0.6(15) . . . . ?
C03G C031 C03E C03P 0.6(7) . . . . ?
C03G C031 B045 C02F -29.2(6) . . . . ?
C03G C031 B045 C035 89.7(5) . . . . ?
C03G C031 B045 C03C -151.9(5) . . . . ?
C03G C03I C03X C03P 0.8(8) . . . . ?
C61 C58 C70 C63 -3.0(16) . . . . ?
C63 C57 C67 C61 -0.6(17) . . . . ?
C63 C57 C67 C73 177.1(8) . . . . ?
C28 C29 C30 C31 -0.4(14) . . . . ?
C29 C28 C33 N1 178.4(6) . . . . ?
C29 C28 C33 C32 0.5(10) . . . . ?
C29 C30 C31 C32 -0.7(13) . . . . ?
C30 C31 C32 C33 1.8(11) . . . . ?
C31 C32 C33 N1 -179.6(6) . . . . ?
C31 C32 C33 C28 -1.7(11) . . . . ?
C33 N1 C2 C3 -171.5(6) . . . 2_667 ?
C33 N1 C30A C31A 6.4(16) . . . . ?
C33 N1 C30A C35A -173(3) . . . . ?
C33 C28 C29 C30 0.5(12) . . . . ?
C03M C02F B045 C031 -43.6(6) . . . . ?
C03M C02F B045 C035 -161.1(4) . . . . ?
C03M C02F B045 C03C 77.5(6) . . . . ?
C03O C03R C044 C03T -0.3(8) . . . . ?
C03R C03O C03U C03C -2.6(9) . . . . ?
C03T C03C C03U C03O 2.5(8) . . . . ?
C03T C03C B045 C02F -32.7(6) . . . . ?
C03T C03C B045 C031 87.4(6) . . . . ?
C03T C03C B045 C035 -154.9(4) . . . . ?
C03U C03C C03T C044 -1.2(7) . . . . ?
C03U C03C B045 C02F 150.9(4) . . . . ?
C03U C03C B045 C031 -89.0(6) . . . . ?
C03U C03C B045 C035 28.7(6) . . . . ?
C03U C03O C03R C044 1.3(8) . . . . ?
B03W C013 C01H C01Y 178.2(4) . . . . ?
B03W C013 C020 C021 -177.3(4) . . . . ?
B03W C01J C01X C02W -179.7(5) . . . . ?
B03W C01S C02L C02X 180.0(4) . . . . ?
B03W C02C C02S C02Z 179.5(5) . . . . ?
C65 C81 C83 C68 -0.1(15) . . . . ?
C34 C23 C24 C25 177.9(7) . . . . ?
C67 C57 C63 C70 2.1(16) . . . . ?
B045 C02F C03M C03D 174.9(5) . . . . ?
B045 C031 C03E C03P 175.5(5) . . . . ?
B045 C031 C03G C03I -175.8(5) . . . . ?
B045 C03C C03T C044 -178.0(4) . . . . ?
B045 C03C C03U C03O 179.2(5) . . . . ?
C68 C60 C72 C65 1.3(12) . . . . ?
C68 C60 C72 C77 -175.2(8) . . . . ?
C35 C28 C29 C30 179.6(8) . . . . ?
C35 C28 C33 N1 -0.6(10) . . . . ?
C35 C28 C33 C32 -178.5(7) . . . . ?
C70 C58 C61 C67 4.4(18) . . . . ?
C72 C60 C68 C83 -0.1(14) . . . . ?
C72 C65 C81 C83 1.6(19) . . . . ?
C81 C65 C72 C60 -2.2(17) . . . . ?
C81 C65 C72 C77 174.1(11) . . . . ?
C22A C23A C24A C25A 177.5(18) . . . . ?
C22A C23A C28A N2 9.2(18) . . . . ?
C22A C23A C28A C27A -177.4(18) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C23A C28A N2 -173.3(17) . . . . ?
C24A C23A C28A C27A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A N2 173.8(16) . . . . ?
C26A C27A C28A C23A 0.0 . . . . ?
C28A N2 C3 C1 14.3(10) . . . . ?
C28A N2 C3 C2 -165.1(9) . . . 2_667 ?
C28A N2 C22 C23 -4(4) . . . . ?
C28A N2 C22 C27 170(5) . . . . ?
C28A C23A C24A C25A 0.0 . . . . ?
C29A C31A C32A C33A -179.4(18) . . . . ?
C30A N1 C2 C1 -12.4(8) . . . . ?
C30A N1 C2 C3 168.5(7) . . . 2_667 ?
C30A N1 C33 C28 8(2) . . . . ?
C30A N1 C33 C32 -174(3) . . . . ?
C30A C31A C32A C33A -4(3) . . . . ?
C31A C30A C35A C34A 3.0(19) . . . . ?
C31A C32A C33A C34A 6(3) . . . . ?
C32A C33A C34A C35A -3(3) . . . . ?
C33A C34A C35A C30A -1.3(19) . . . . ?
C35A C30A C31A C29A 174.8(12) . . . . ?
C35A C30A C31A C32A -1(2) . . . . ?
C57A C64A C68A C59A -6(5) . . . . ?
C57A C66A C84A N7 -179.0(13) . . . . ?
C57A C66A C84A C59A 4(3) . . . . ?
C60A C59A C68A C64A 177(3) . . . . ?
C60A C59A C84A N7 8(3) . . . . ?
C60A C59A C84A C66A -175.9(16) . . . . ?
C64A C57A C66A C84A -8(3) . . . . ?
C66A C57A C64A C68A 9(4) . . . . ?
C68A C59A C84A N7 -177(3) . . . . ?
C68A C59A C84A C66A -1(3) . . . . ?
C72A C74A C76A N8 175.0(12) . . . . ?
C72A C74A C76A C77A 0.0 . . . . ?
C74A C72A C70A C78A 0.0 . . . . ?
C74A C76A C77A C78A 0.0 . . . . ?
C74A C76A C77A C80A -177.5(18) . . . . ?
C76A N8 C38 C37 -159.7(8) . . . . ?
C76A N8 C38 C36 19.2(9) . . . 2_766 ?
C76A N8 C60 C68 176(3) . . . . ?
C76A N8 C60 C72 0.1(19) . . . . ?
C76A C77A C78A C70A 0.0 . . . . ?
C77A C78A C70A C72A 0.0 . . . . ?
C70A C72A C74A C76A 0.0 . . . . ?
C80A C77A C78A C70A 177.4(19) . . . . ?
C84A N7 C37 C36 8.2(13) . . . . ?
C84A N7 C37 C38 -173.6(12) . . . . ?
C84A N7 C57 C63 -174(7) . . . . ?
C84A N7 C57 C67 3(5) . . . . ?
C84A C59A C68A C64A 2(5) . . . . ?
C1F N3 C10 C11 74.9(3) . . . . ?
C1F N3 C4 C5 -95.6(4) . . . . ?
C1F C17 C18 C19 -179.6(5) . . . . ?

_smtbx_masks_special_details     ?
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
_smtbx_masks_void_content
1 0.000 0.000 0.000 109.9 0.0 ?
2 -0.118 0.000 0.500 972.8 101.4 ?
3 0.361 0.902 0.042 27.5 0.0 ?
4 0.639 0.098 0.958 27.5 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
