# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_3_tw
_database_code_depnum_ccdc_archive 'CCDC 2057102'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_3_tw                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note
RESPONSE: The missing FCF reflections below theta(min) were caused
 by the high beamstop theta(min) limit set.
;
# end Validation Reply Form
_audit_creation_date             2024-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H99 Cl Co2 K N3 O6 P3, 2(C4 H8 O)'
_chemical_formula_sum            'C86 H115 Cl Co2 K N3 O8 P3'
_chemical_formula_weight         1604.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.202(3)
_cell_length_b                   22.359(4)
_cell_length_c                   27.450(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.91(3)
_cell_angle_gamma                90
_cell_volume                     9191(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9339
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3404
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16144
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         2.835
_diffrn_ambient_temperature      273(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12743
_reflns_number_total             16144
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.319
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1558
_refine_ls_number_reflns         16144
_refine_ls_number_restraints     2456
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1279P)²+16.0044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.2483
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.64(4)
 0.157(8) 0.20(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 O9-C90 = O9-C87 = O8-C83 = O8-C86 = O7-C79 = O7-C82
 1.43 with sigma of 0.01
 C82-C81 = C81-C80 = C80-C79 = C84-C83 = C85-C84 = C86-C85 = C88-C87 = C89-C88
 = C90-C89
 1.54 with sigma of 0.01
 C87-C90 = C83-C86 = C82-C79
 2.336 with sigma of 0.02
 C82-C80 = C79-C81 = C86-C84 = C83-C85 = C87-C89 = C90-C88
 2.515 with sigma of 0.02
 O7-C80 = O7-C81 = O8-C84 = O8-C85 = O9-C88 = O9-C89
 2.426 with sigma of 0.02
4. Restrained planarity
 C64A, C62A, C61A, C65A, C63A, C66A, P3
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
K1 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim
C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim O1 \\sim O2 \\sim O3 \\sim O4
\\sim O5 \\sim O6 \\sim C67A \\sim C68A \\sim C69A \\sim C70A \\sim C71A \\sim
C72A \\sim C73A \\sim C74A \\sim C75A \\sim C76A \\sim C77A \\sim C78A \\sim
O1A \\sim O2A \\sim O3A \\sim O4A \\sim O5A \\sim O6A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim
C53 \\sim C54 \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A
\\sim C52A \\sim C53A \\sim C54A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A
\\sim C9A \\sim C10A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
P3 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim
C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C55A \\sim C56A \\sim C57A
\\sim C58A \\sim C59A \\sim C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A
\\sim C65A \\sim C66A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C83 \\sim C84 \\sim C85 \\sim C86 \\sim O8 \\sim C83A \\sim C84A \\sim C85A
\\sim C86A \\sim O8A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C79 \\sim C80 \\sim C81 \\sim C82 \\sim O7 \\sim C79A \\sim C80A \\sim C81A
\\sim C82A \\sim O7A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C87 \\sim C88 \\sim C89 \\sim C90 \\sim O9 \\sim C87A \\sim C88A \\sim C89A
\\sim C90A \\sim O9A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86)
\\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C83A) \\sim Ueq, Uanis(C84A) \\sim Ueq,
Uanis(C85A) \\sim Ueq, Uanis(C86A) \\sim Ueq, Uanis(O8A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(C79A) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C82A) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C80) \\sim Ueq,
Uanis(C80A) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C81A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C90A) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O9A)
\\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C87A) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C89A) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C88A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
6. Same fragment restrains
{C1, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A} sigma for 1-2: 0.01, 1-3:
0.02
as in
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10}
{C45, C46A, C47A, C48A, C49A, C50A, C51A, C52A, C53A, C54A} sigma for 1-2:
0.01, 1-3: 0.02
as in
{C45, C46, C47, C48, C49, C50, C51, C52, C53, C54}
{K1, C67A, C68A, C69A, C70A, C71A, C72A, C73A, C74A, C75A, C76A, C77A, C78A,
O1A, O2A, O3A, O4A, O5A, O6A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{K1, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76, C77, C78, O1, O2, O3,
O4, O5, O6}
{P3, C55A, C56A, C57A, C58A, C59A, C60A, C61A, C62A, C63A, C64A, C65A, C66A}
sigma for 1-2: 0.01, 1-3: 0.02
as in
{P3, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64, C65, C66}
{C79A, C80A, C81A, C82A, O7A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C79, C80, C81, C82, O7}
{C83A, C84A, C85A, C86A, O8A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C83, C84, C85, C86, O8}
{C87A, C88A, C89A, C90A, O9A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C87, C88, C89, C90, O9}
7. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=Sof(H10D)=1-
 FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(1)
 Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48C)=
 Sof(H48D)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=
 Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53C)=Sof(H53D)=
 Sof(C54A)=Sof(H54C)=Sof(H54D)=1-FVAR(2)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=
 Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 FVAR(2)
 Sof(C55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(C62A)=Sof(H62A)=
 Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=
 Sof(H66A)=1-FVAR(3)
 Sof(C55)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=
 Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=
 Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=FVAR(3)
 Sof(C67A)=Sof(H67C)=Sof(H67D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=Sof(C69A)=
 Sof(H69C)=Sof(H69D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C71A)=Sof(H71C)=
 Sof(H71D)=Sof(C72A)=Sof(H72C)=Sof(H72D)=Sof(C73A)=Sof(H73C)=Sof(H73D)=
 Sof(C74A)=Sof(H74C)=Sof(H74D)=Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C76A)=
 Sof(H76C)=Sof(H76D)=Sof(C77A)=Sof(H77C)=Sof(H77D)=Sof(C78A)=Sof(H78C)=
 Sof(H78D)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=1-FVAR(4)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C69)=Sof(H69A)=
 Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72)=
 Sof(H72A)=Sof(H72B)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C77)=Sof(H77A)=
 Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=
 Sof(O6)=FVAR(4)
 Sof(C79A)=Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=Sof(C81A)=
 Sof(H81C)=Sof(H81D)=Sof(C82A)=Sof(H82C)=Sof(H82D)=Sof(O7A)=1-FVAR(5)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C81)=Sof(H81A)=
 Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(O7)=FVAR(5)
 Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(C85A)=
 Sof(H85C)=Sof(H85D)=Sof(C86A)=Sof(H86C)=Sof(H86D)=Sof(O8A)=0.5*(1-FVAR(7))
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=
 Sof(H85B)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(O8)=0.5*FVAR(7)
 Sof(C87A)=Sof(H87C)=Sof(H87D)=Sof(C88A)=Sof(H88C)=Sof(H88D)=Sof(C89A)=
 Sof(H89C)=Sof(H89D)=Sof(C90A)=Sof(H90C)=Sof(H90D)=Sof(O9A)=0.5*(1-FVAR(8))
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(C89)=Sof(H89A)=
 Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(O9)=0.5*FVAR(8)
8.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C25(H25), C27(H27), C30(H30), C47(H47), C49(H49),
 C52(H52), C3A(H3A), C5A(H5A), C8A(H8A), C47A(H47A), C49A(H49A), C52A(H52A)
8.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,
 H10B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B),
 C31(H31A,H31B), C32(H32A,H32B), C46(H46A,H46B), C48(H48A,H48B), C50(H50A,H50B),
  C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B), C67(H67A,H67B), C68(H68A,
 H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B),
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
  C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,
 H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B),
 C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C79A(H79C,
 H79D), C80A(H80C,H80D), C81A(H81C,H81D), C82A(H82C,H82D), C83A(H83C,H83D),
 C84A(H84C,H84D), C85A(H85C,H85D), C86A(H86C,H86D), C87A(H87C,H87D), C88A(H88C,
 H88D), C89A(H89C,H89D), C90A(H90C,H90D), C2A(H2AA,H2AB), C4A(H4AA,H4AB),
 C6A(H6AA,H6AB), C7A(H7AA,H7AB), C9A(H9AA,H9AB), C10A(H10C,H10D), C46A(H46C,
 H46D), C48A(H48C,H48D), C50A(H50C,H50D), C51A(H51C,H51D), C53A(H53C,H53D),
 C54A(H54C,H54D), C67A(H67C,H67D), C68A(H68C,H68D), C69A(H69C,H69D), C70A(H70C,
 H70D), C71A(H71C,H71D), C72A(H72C,H72D), C73A(H73C,H73D), C74A(H74C,H74D),
 C75A(H75C,H75D), C76A(H76C,H76D), C77A(H77C,H77D), C78A(H78C,H78D)
8.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
  C56A(H56A), C57A(H57A), C58A(H58A), C59A(H59A), C60A(H60A), C62A(H62A),
 C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3429(4) 0.2081(3) 0.2321(3) 0.0585(13) Uani 1 1 d D U . . .
C2 C 0.4323(6) 0.1818(5) 0.2581(5) 0.070(2) Uani 0.57(2) 1 d D U P A 1
H2A H 0.447614 0.147326 0.239752 0.084 Uiso 0.57(2) 1 calc R U P A 1
H2B H 0.426545 0.168555 0.291053 0.084 Uiso 0.57(2) 1 calc R U P A 1
C3 C 0.5088(6) 0.2300(7) 0.2617(7) 0.074(2) Uani 0.57(2) 1 d D U P A 1
H3 H 0.565848 0.212076 0.276843 0.089 Uiso 0.57(2) 1 calc R U P A 1
C4 C 0.3555(9) 0.2319(5) 0.1818(4) 0.071(2) Uani 0.57(2) 1 d D U P A 1
H4A H 0.299056 0.247698 0.164748 0.085 Uiso 0.57(2) 1 calc R U P A 1
H4B H 0.372494 0.199132 0.162174 0.085 Uiso 0.57(2) 1 calc R U P A 1
C5 C 0.4277(12) 0.2818(6) 0.1857(6) 0.077(2) Uani 0.57(2) 1 d D U P A 1
H5 H 0.431866 0.297772 0.152933 0.092 Uiso 0.57(2) 1 calc R U P A 1
C6 C 0.5158(9) 0.2536(7) 0.2095(8) 0.077(3) Uani 0.57(2) 1 d D U P A 1
H6A H 0.563198 0.283052 0.212004 0.092 Uiso 0.57(2) 1 calc R U P A 1
H6B H 0.530457 0.220856 0.189139 0.092 Uiso 0.57(2) 1 calc R U P A 1
C7 C 0.3228(8) 0.2596(5) 0.2657(5) 0.071(2) Uani 0.57(2) 1 d D U P A 1
H7A H 0.318429 0.243964 0.298164 0.085 Uiso 0.57(2) 1 calc R U P A 1
H7B H 0.265863 0.277562 0.251949 0.085 Uiso 0.57(2) 1 calc R U P A 1
C8 C 0.3973(9) 0.3084(5) 0.2709(6) 0.077(2) Uani 0.57(2) 1 d D U P A 1
H8 H 0.381920 0.341239 0.291552 0.093 Uiso 0.57(2) 1 calc R U P A 1
C9 C 0.4851(8) 0.2815(6) 0.2943(6) 0.079(3) Uani 0.57(2) 1 d D U P A 1
H9A H 0.481064 0.266576 0.326985 0.095 Uiso 0.57(2) 1 calc R U P A 1
H9B H 0.531460 0.311806 0.297633 0.095 Uiso 0.57(2) 1 calc R U P A 1
C10 C 0.4034(11) 0.3317(5) 0.2199(6) 0.081(2) Uani 0.57(2) 1 d D U P A 1
H10A H 0.448363 0.362875 0.222753 0.097 Uiso 0.57(2) 1 calc R U P A 1
H10B H 0.346606 0.349191 0.205339 0.097 Uiso 0.57(2) 1 calc R U P A 1
C11 C 0.1008(4) 0.2045(2) 0.1839(2) 0.0514(13) Uani 1 1 d . . . . .
C12 C 0.1015(6) 0.2667(3) 0.1874(3) 0.091(3) Uani 1 1 d . . . . .
H12 H 0.142582 0.284965 0.211860 0.109 Uiso 1 1 calc R U . . .
C13 C 0.0430(7) 0.3018(4) 0.1557(4) 0.102(3) Uani 1 1 d . . . . .
H13 H 0.044999 0.343217 0.159252 0.123 Uiso 1 1 calc R U . . .
C14 C -0.0177(6) 0.2765(4) 0.1192(3) 0.092(2) Uani 1 1 d . . . . .
H14 H -0.056556 0.300399 0.097628 0.111 Uiso 1 1 calc R U . . .
C15 C -0.0208(5) 0.2150(4) 0.1148(3) 0.093(3) Uani 1 1 d . . . . .
H15 H -0.062577 0.197025 0.090459 0.112 Uiso 1 1 calc R U . . .
C16 C 0.0386(4) 0.1803(3) 0.1467(3) 0.0721(18) Uani 1 1 d . . . . .
H16 H 0.036470 0.138989 0.142888 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1436(4) 0.1802(2) 0.2864(2) 0.0479(12) Uani 1 1 d . . . . .
C18 C 0.2047(4) 0.1721(3) 0.3291(2) 0.0633(15) Uani 1 1 d . . . . .
H18 H 0.260469 0.156027 0.327223 0.076 Uiso 1 1 calc R U . . .
C19 C 0.1847(5) 0.1873(4) 0.3748(3) 0.081(2) Uani 1 1 d . . . . .
H19 H 0.227570 0.182854 0.403144 0.097 Uiso 1 1 calc R U . . .
C20 C 0.1010(6) 0.2093(4) 0.3784(3) 0.087(2) Uani 1 1 d . . . . .
H20 H 0.087141 0.219186 0.409071 0.105 Uiso 1 1 calc R U . . .
C21 C 0.0392(5) 0.2163(4) 0.3369(3) 0.083(2) Uani 1 1 d . . . . .
H21 H -0.016875 0.231274 0.339379 0.099 Uiso 1 1 calc R U . . .
C22 C 0.0583(4) 0.2013(3) 0.2906(3) 0.0644(16) Uani 1 1 d . . . . .
H22 H 0.014680 0.205378 0.262598 0.077 Uiso 1 1 calc R U . . .
C23 C 0.3789(3) 0.0130(2) 0.14181(19) 0.0416(11) Uani 1 1 d . . . . .
C24 C 0.4124(4) -0.0510(3) 0.1545(2) 0.0547(14) Uani 1 1 d . . . . .
H24A H 0.364933 -0.079204 0.143028 0.066 Uiso 1 1 calc R U . . .
H24B H 0.428350 -0.055070 0.190133 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4944(4) -0.0657(3) 0.1304(3) 0.0660(17) Uani 1 1 d . . . . .
H25 H 0.513167 -0.107114 0.138112 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4565(4) 0.0547(3) 0.1611(3) 0.0665(18) Uani 1 1 d . . . . .
H26A H 0.471519 0.050904 0.196795 0.080 Uiso 1 1 calc R U . . .
H26B H 0.438371 0.095774 0.153598 0.080 Uiso 1 1 calc R U . . .
C27 C 0.5409(4) 0.0405(4) 0.1378(3) 0.085(2) Uani 1 1 d . . . . .
H27 H 0.589289 0.067973 0.151164 0.102 Uiso 1 1 calc R U . . .
C28 C 0.5703(4) -0.0235(4) 0.1502(3) 0.089(2) Uani 1 1 d . . . . .
H28A H 0.622299 -0.032947 0.135543 0.106 Uiso 1 1 calc R U . . .
H28B H 0.586381 -0.028131 0.185794 0.106 Uiso 1 1 calc R U . . .
C29 C 0.3600(4) 0.0221(3) 0.0854(2) 0.0516(13) Uani 1 1 d . . . . .
H29A H 0.344009 0.063524 0.078092 0.062 Uiso 1 1 calc R U . . .
H29B H 0.309869 -0.002691 0.071014 0.062 Uiso 1 1 calc R U . . .
C30 C 0.4423(4) 0.0058(3) 0.0623(2) 0.0661(17) Uani 1 1 d . . . . .
H30 H 0.427777 0.010531 0.026332 0.079 Uiso 1 1 calc R U . . .
C31 C 0.4708(4) -0.0579(3) 0.0745(3) 0.0663(17) Uani 1 1 d . . . . .
H31A H 0.522258 -0.067530 0.059400 0.080 Uiso 1 1 calc R U . . .
H31B H 0.422777 -0.085003 0.061263 0.080 Uiso 1 1 calc R U . . .
C32 C 0.5189(5) 0.0477(4) 0.0830(3) 0.085(2) Uani 1 1 d . . . . .
H32A H 0.570931 0.038426 0.068259 0.102 Uiso 1 1 calc R U . . .
H32B H 0.501789 0.088789 0.074850 0.102 Uiso 1 1 calc R U . . .
C33 C 0.1514(3) -0.0519(2) 0.12516(19) 0.0436(11) Uani 1 1 d . . . . .
C34 C 0.1934(5) -0.0897(3) 0.0962(3) 0.0688(17) Uani 1 1 d . . . . .
H34 H 0.247069 -0.077873 0.087240 0.083 Uiso 1 1 calc R U . . .
C35 C 0.1567(5) -0.1453(3) 0.0800(3) 0.0707(18) Uani 1 1 d . . . . .
H35 H 0.186559 -0.169977 0.060981 0.085 Uiso 1 1 calc R U . . .
C36 C 0.0771(4) -0.1637(3) 0.0922(2) 0.0640(16) Uani 1 1 d . . . . .
H36 H 0.053060 -0.200774 0.082047 0.077 Uiso 1 1 calc R U . . .
C37 C 0.0345(5) -0.1266(3) 0.1192(3) 0.079(2) Uani 1 1 d . . . . .
H37 H -0.020418 -0.137957 0.126685 0.094 Uiso 1 1 calc R U . . .
C38 C 0.0711(4) -0.0714(3) 0.1361(3) 0.0634(16) Uani 1 1 d . . . . .
H38 H 0.040478 -0.047375 0.155191 0.076 Uiso 1 1 calc R U . . .
C39 C 0.1562(3) 0.0690(2) 0.0946(2) 0.0465(12) Uani 1 1 d . . . . .
C40 C 0.0814(4) 0.0563(3) 0.0596(2) 0.0533(13) Uani 1 1 d . . . . .
H40 H 0.051620 0.020140 0.061024 0.064 Uiso 1 1 calc R U . . .
C41 C 0.0504(4) 0.0972(3) 0.0220(2) 0.0698(17) Uani 1 1 d . . . . .
H41 H 0.000250 0.088131 -0.001310 0.084 Uiso 1 1 calc R U . . .
C42 C 0.0935(5) 0.1506(4) 0.0195(3) 0.079(2) Uani 1 1 d . . . . .
H42 H 0.071934 0.178207 -0.004994 0.095 Uiso 1 1 calc R U . . .
C43 C 0.1697(5) 0.1634(3) 0.0538(3) 0.0741(19) Uani 1 1 d . . . . .
H43 H 0.200710 0.198777 0.051194 0.089 Uiso 1 1 calc R U . . .
C44 C 0.1995(4) 0.1241(3) 0.0917(2) 0.0600(15) Uani 1 1 d . . . . .
H44 H 0.248649 0.134011 0.115423 0.072 Uiso 1 1 calc R U . . .
C45 C 0.3723(4) 0.0078(3) 0.3343(2) 0.0565(13) Uani 1 1 d D U . . .
C46 C 0.4649(6) 0.0181(8) 0.3208(4) 0.069(3) Uani 0.510(14) 1 d D U P B 1
H46A H 0.470471 0.059615 0.311492 0.082 Uiso 0.510(14) 1 calc R U P B 1
H46B H 0.471500 -0.006586 0.292569 0.082 Uiso 0.510(14) 1 calc R U P B 1
C47 C 0.5418(8) 0.0023(10) 0.3659(5) 0.081(2) Uani 0.510(14) 1 d D U P B 1
H47 H 0.600964 0.007526 0.356889 0.097 Uiso 0.510(14) 1 calc R U P B 1
C48 C 0.3671(11) -0.0570(5) 0.3518(5) 0.074(3) Uani 0.510(14) 1 d D U P B 1
H48A H 0.375296 -0.083985 0.325276 0.089 Uiso 0.510(14) 1 calc R U P B 1
H48B H 0.308414 -0.064392 0.359902 0.089 Uiso 0.510(14) 1 calc R U P B 1
C49 C 0.4393(12) -0.0703(6) 0.3980(5) 0.081(3) Uani 0.510(14) 1 d D U P B 1
H49 H 0.433016 -0.111561 0.408839 0.097 Uiso 0.510(14) 1 calc R U P B 1
C50 C 0.5291(12) -0.0624(8) 0.3832(6) 0.084(3) Uani 0.510(14) 1 d D U P B 1
H50A H 0.534877 -0.089961 0.356721 0.101 Uiso 0.510(14) 1 calc R U P B 1
H50B H 0.575366 -0.071671 0.411171 0.101 Uiso 0.510(14) 1 calc R U P B 1
C51 C 0.3612(9) 0.0488(6) 0.3783(4) 0.066(3) Uani 0.510(14) 1 d D U P B 1
H51A H 0.363024 0.090341 0.368378 0.079 Uiso 0.510(14) 1 calc R U P B 1
H51B H 0.303743 0.041343 0.387953 0.079 Uiso 0.510(14) 1 calc R U P B 1
C52 C 0.4364(9) 0.0367(7) 0.4225(4) 0.077(2) Uani 0.510(14) 1 d D U P B 1
H52 H 0.430085 0.063488 0.449896 0.093 Uiso 0.510(14) 1 calc R U P B 1
C53 C 0.5274(10) 0.0465(7) 0.4069(6) 0.083(3) Uani 0.510(14) 1 d D U P B 1
H53A H 0.574319 0.041277 0.435325 0.099 Uiso 0.510(14) 1 calc R U P B 1
H53B H 0.530822 0.087138 0.394966 0.099 Uiso 0.510(14) 1 calc R U P B 1
C54 C 0.4292(11) -0.0286(8) 0.4385(5) 0.082(3) Uani 0.510(14) 1 d D U P B 1
H54A H 0.475173 -0.036773 0.466925 0.098 Uiso 0.510(14) 1 calc R U P B 1
H54B H 0.371603 -0.035003 0.448365 0.098 Uiso 0.510(14) 1 calc R U P B 1
Cl1 Cl -0.02458(10) 0.04544(10) 0.20727(9) 0.0870(6) Uani 1 1 d . . . . .
Co1 Co 0.12490(4) 0.05476(3) 0.21374(3) 0.03985(19) Uani 1 1 d . . . . .
Co2 Co 0.30401(4) 0.06935(3) 0.23107(2) 0.03833(19) Uani 1 1 d . . . . .
K1 K -0.21567(9) 0.03608(7) 0.16505(5) 0.0667(4) Uani 1 1 d D . . . .
C67 C -0.2468(18) 0.1153(9) 0.0471(6) 0.089(3) Uani 0.389(14) 1 d D U P C 1
H67A H -0.222895 0.147556 0.029578 0.107 Uiso 0.389(14) 1 calc R U P C 1
H67B H -0.309835 0.111331 0.033652 0.107 Uiso 0.389(14) 1 calc R U P C 1
C68 C -0.1995(16) 0.0582(11) 0.0394(6) 0.088(3) Uani 0.389(14) 1 d D U P C 1
H68A H -0.204112 0.050204 0.004311 0.105 Uiso 0.389(14) 1 calc R U P C 1
H68B H -0.136810 0.061337 0.053799 0.105 Uiso 0.389(14) 1 calc R U P C 1
C69 C -0.2039(16) -0.0433(9) 0.0501(6) 0.081(3) Uani 0.389(14) 1 d D U P C 1
H69A H -0.139291 -0.040466 0.054804 0.097 Uiso 0.389(14) 1 calc R U P C 1
H69B H -0.225519 -0.052382 0.015552 0.097 Uiso 0.389(14) 1 calc R U P C 1
C70 C -0.2298(16) -0.0926(8) 0.0816(7) 0.078(3) Uani 0.389(14) 1 d D U P C 1
H70A H -0.294307 -0.095718 0.077227 0.094 Uiso 0.389(14) 1 calc R U P C 1
H70B H -0.206326 -0.130434 0.072152 0.094 Uiso 0.389(14) 1 calc R U P C 1
C71 C -0.1993(17) -0.1272(6) 0.1664(8) 0.076(3) Uani 0.389(14) 1 d D U P C 1
H71A H -0.165442 -0.161237 0.157834 0.092 Uiso 0.389(14) 1 calc R U P C 1
H71B H -0.260996 -0.139377 0.164334 0.092 Uiso 0.389(14) 1 calc R U P C 1
C72 C -0.1632(15) -0.1073(8) 0.2170(8) 0.081(3) Uani 0.389(14) 1 d D U P C 1
H72A H -0.159786 -0.140952 0.239575 0.098 Uiso 0.389(14) 1 calc R U P C 1
H72B H -0.103506 -0.091374 0.218340 0.098 Uiso 0.389(14) 1 calc R U P C 1
C73 C -0.1917(16) -0.0423(9) 0.2807(6) 0.086(3) Uani 0.389(14) 1 d D U P C 1
H73A H -0.131728 -0.026007 0.284440 0.103 Uiso 0.389(14) 1 calc R U P C 1
H73B H -0.191137 -0.075293 0.303650 0.103 Uiso 0.389(14) 1 calc R U P C 1
C74 C -0.2534(18) 0.0038(10) 0.2914(6) 0.088(3) Uani 0.389(14) 1 d D U P C 1
H74A H -0.314100 -0.011393 0.285182 0.105 Uiso 0.389(14) 1 calc R U P C 1
H74B H -0.239006 0.015468 0.325933 0.105 Uiso 0.389(14) 1 calc R U P C 1
C75 C -0.2956(17) 0.1064(9) 0.2683(7) 0.088(3) Uani 0.389(14) 1 d D U P C 1
H75A H -0.289030 0.114674 0.303464 0.106 Uiso 0.389(14) 1 calc R U P C 1
H75B H -0.358470 0.100212 0.255468 0.106 Uiso 0.389(14) 1 calc R U P C 1
C76 C -0.2617(18) 0.1566(8) 0.2430(7) 0.089(3) Uani 0.389(14) 1 d D U P C 1
H76A H -0.287793 0.193594 0.252174 0.107 Uiso 0.389(14) 1 calc R U P C 1
H76B H -0.197384 0.159282 0.252789 0.107 Uiso 0.389(14) 1 calc R U P C 1
C77 C -0.2533(18) 0.1946(6) 0.1635(8) 0.094(3) Uani 0.389(14) 1 d D U P C 1
H77A H -0.188797 0.197894 0.171774 0.113 Uiso 0.389(14) 1 calc R U P C 1
H77B H -0.279074 0.232364 0.171276 0.113 Uiso 0.389(14) 1 calc R U P C 1
C78 C -0.2797(18) 0.1815(8) 0.1104(8) 0.096(3) Uani 0.389(14) 1 d D U P C 1
H78A H -0.343854 0.175790 0.102569 0.115 Uiso 0.389(14) 1 calc R U P C 1
H78B H -0.264099 0.214948 0.091038 0.115 Uiso 0.389(14) 1 calc R U P C 1
O1 O -0.2359(15) 0.1294(5) 0.0981(5) 0.092(3) Uani 0.389(14) 1 d D U P C 1
O2 O -0.2395(13) 0.0119(6) 0.0621(3) 0.083(3) Uani 0.389(14) 1 d D U P C 1
O3 O -0.1938(15) -0.0794(4) 0.1325(5) 0.078(2) Uani 0.389(14) 1 d D U P C 1
O4 O -0.2193(14) -0.0630(5) 0.2311(5) 0.083(3) Uani 0.389(14) 1 d D U P C 1
O5 O -0.2457(16) 0.0543(6) 0.2602(4) 0.089(3) Uani 0.389(14) 1 d D U P C 1
O6 O -0.2834(14) 0.1483(5) 0.1913(6) 0.090(3) Uani 0.389(14) 1 d D U P C 1
N1 N 0.2802(3) 0.15653(18) 0.22935(18) 0.0467(10) Uani 1 1 d . . . . .
N2 N 0.3030(2) 0.02723(18) 0.16737(15) 0.0395(9) Uani 1 1 d . . . . .
N3 N 0.3024(3) 0.0226(2) 0.29203(15) 0.0454(10) Uani 1 1 d . . . . .
P1 P 0.17107(8) 0.15243(6) 0.22689(5) 0.0436(3) Uani 1 1 d . . . . .
P2 P 0.19406(8) 0.02217(6) 0.15030(5) 0.0390(3) Uani 1 1 d . . . . .
P3 P 0.19672(9) 0.00067(6) 0.27908(5) 0.0465(3) Uani 1 1 d D U . . .
C55 C 0.1893(5) -0.0795(3) 0.2618(3) 0.0511(13) Uani 0.884(8) 1 d D U P D 1
C56 C 0.2548(5) -0.1056(4) 0.2389(5) 0.0576(15) Uani 0.884(8) 1 d D U P D 1
H56 H 0.305613 -0.083758 0.235834 0.069 Uiso 0.884(8) 1 calc R U P D 1
C57 C 0.2458(6) -0.1636(3) 0.2207(4) 0.067(2) Uani 0.884(8) 1 d D U P D 1
H57 H 0.291230 -0.180532 0.206472 0.080 Uiso 0.884(8) 1 calc R U P D 1
C58 C 0.1709(7) -0.1956(3) 0.2234(4) 0.073(2) Uani 0.884(8) 1 d D U P D 1
H58 H 0.164618 -0.234021 0.210378 0.088 Uiso 0.884(8) 1 calc R U P D 1
C59 C 0.1049(6) -0.1715(3) 0.2453(4) 0.077(2) Uani 0.884(8) 1 d D U P D 1
H59 H 0.053868 -0.193787 0.247107 0.092 Uiso 0.884(8) 1 calc R U P D 1
C60 C 0.1135(5) -0.1132(3) 0.2651(3) 0.0664(19) Uani 0.884(8) 1 d D U P D 1
H60 H 0.068646 -0.097245 0.280392 0.080 Uiso 0.884(8) 1 calc R U P D 1
C61 C 0.1350(5) -0.0014(3) 0.3321(3) 0.0638(15) Uani 0.884(8) 1 d D U P D 1
C62 C 0.1421(8) -0.0472(4) 0.3676(3) 0.085(2) Uani 0.884(8) 1 d D U P D 1
H62 H 0.182116 -0.078426 0.366668 0.102 Uiso 0.884(8) 1 calc R U P D 1
C63 C 0.0883(8) -0.0456(5) 0.4048(4) 0.098(2) Uani 0.884(8) 1 d D U P D 1
H63 H 0.092092 -0.076665 0.427604 0.117 Uiso 0.884(8) 1 calc R U P D 1
C64 C 0.0322(8) -0.0004(5) 0.4078(4) 0.099(2) Uani 0.884(8) 1 d D U P D 1
H64 H -0.001303 0.000784 0.433154 0.119 Uiso 0.884(8) 1 calc R U P D 1
C65 C 0.0243(7) 0.0444(5) 0.3732(4) 0.095(2) Uani 0.884(8) 1 d D U P D 1
H65 H -0.016089 0.075307 0.374444 0.114 Uiso 0.884(8) 1 calc R U P D 1
C66 C 0.0756(6) 0.0439(4) 0.3365(3) 0.0757(19) Uani 0.884(8) 1 d D U P D 1
H66 H 0.069962 0.075229 0.313974 0.091 Uiso 0.884(8) 1 calc R U P D 1
C79 C 0.790(4) -0.065(3) 0.4986(18) 0.298(8) Uani 0.427(15) 1 d D U P E 1
H79A H 0.802448 -0.028174 0.517323 0.358 Uiso 0.427(15) 1 calc R U P E 1
H79B H 0.739121 -0.084408 0.508655 0.358 Uiso 0.427(15) 1 calc R U P E 1
C80 C 0.772(4) -0.052(2) 0.442(2) 0.297(8) Uani 0.427(15) 1 d D U P E 1
H80A H 0.708205 -0.047413 0.429947 0.357 Uiso 0.427(15) 1 calc R U P E 1
H80B H 0.802163 -0.015693 0.434525 0.357 Uiso 0.427(15) 1 calc R U P E 1
C81 C 0.810(5) -0.108(3) 0.4197(14) 0.297(8) Uani 0.427(15) 1 d D U P E 1
H81A H 0.846025 -0.096095 0.395479 0.356 Uiso 0.427(15) 1 calc R U P E 1
H81B H 0.761727 -0.133296 0.403830 0.356 Uiso 0.427(15) 1 calc R U P E 1
C82 C 0.867(4) -0.140(2) 0.464(2) 0.297(8) Uani 0.427(15) 1 d D U P E 1
H82A H 0.842184 -0.179293 0.468888 0.356 Uiso 0.427(15) 1 calc R U P E 1
H82B H 0.927769 -0.145530 0.458186 0.356 Uiso 0.427(15) 1 calc R U P E 1
O7 O 0.867(3) -0.104(2) 0.5069(14) 0.300(8) Uani 0.427(15) 1 d D U P E 1
C83 C 0.411(4) 0.1899(19) 0.0043(19) 0.205(9) Uani 0.262(10) 1 d D U P F 1
H83A H 0.347959 0.182742 0.002815 0.246 Uiso 0.262(10) 1 calc R U P F 1
H83B H 0.442766 0.152421 0.012038 0.246 Uiso 0.262(10) 1 calc R U P F 1
C84 C 0.429(5) 0.214(2) -0.0458(15) 0.205(9) Uani 0.262(10) 1 d D U P F 1
H84A H 0.377919 0.206915 -0.071650 0.246 Uiso 0.262(10) 1 calc R U P F 1
H84B H 0.481128 0.195272 -0.054993 0.246 Uiso 0.262(10) 1 calc R U P F 1
C85 C 0.444(5) 0.282(2) -0.0370(17) 0.205(9) Uani 0.262(10) 1 d D U P F 1
H85A H 0.498407 0.294858 -0.048211 0.246 Uiso 0.262(10) 1 calc R U P F 1
H85B H 0.394338 0.304859 -0.054315 0.246 Uiso 0.262(10) 1 calc R U P F 1
C86 C 0.453(5) 0.2902(18) 0.0197(18) 0.205(9) Uani 0.262(10) 1 d D U P F 1
H86A H 0.511131 0.306644 0.033080 0.246 Uiso 0.262(10) 1 calc R U P F 1
H86B H 0.407659 0.317766 0.026897 0.246 Uiso 0.262(10) 1 calc R U P F 1
O8 O 0.442(3) 0.233(2) 0.0417(13) 0.207(9) Uani 0.262(10) 1 d D U P F 1
C87 C -0.236(4) 0.371(3) -0.0680(19) 0.219(10) Uani 0.233(10) 1 d D U P G 1
H87A H -0.226744 0.411505 -0.078323 0.263 Uiso 0.233(10) 1 calc R U P G 1
H87B H -0.287016 0.354264 -0.089754 0.263 Uiso 0.233(10) 1 calc R U P G 1
C88 C -0.152(4) 0.333(3) -0.071(2) 0.219(10) Uani 0.233(10) 1 d D U P G 1
H88A H -0.106944 0.356383 -0.083097 0.263 Uiso 0.233(10) 1 calc R U P G 1
H88B H -0.166875 0.298487 -0.092152 0.263 Uiso 0.233(10) 1 calc R U P G 1
C89 C -0.118(4) 0.313(3) -0.017(2) 0.219(10) Uani 0.233(10) 1 d D U P G 1
H89A H -0.100883 0.270644 -0.015246 0.262 Uiso 0.233(10) 1 calc R U P G 1
H89B H -0.067021 0.336305 -0.001417 0.262 Uiso 0.233(10) 1 calc R U P G 1
C90 C -0.200(4) 0.323(3) 0.0091(18) 0.220(10) Uani 0.233(10) 1 d D U P G 1
H90A H -0.235120 0.287187 0.008375 0.264 Uiso 0.233(10) 1 calc R U P G 1
H90B H -0.180337 0.335119 0.043227 0.264 Uiso 0.233(10) 1 calc R U P G 1
O9 O -0.251(3) 0.370(2) -0.018(2) 0.220(10) Uani 0.233(10) 1 d D U P G 1
C79A C 0.753(3) -0.098(2) 0.4999(14) 0.298(8) Uani 0.573(15) 1 d D U P E 2
H79C H 0.767440 -0.095862 0.535637 0.357 Uiso 0.573(15) 1 calc R U P E 2
H79D H 0.689487 -0.093662 0.489569 0.357 Uiso 0.573(15) 1 calc R U P E 2
C80A C 0.805(3) -0.0495(14) 0.4755(19) 0.298(8) Uani 0.573(15) 1 d D U P E 2
H80C H 0.771027 -0.012815 0.469834 0.358 Uiso 0.573(15) 1 calc R U P E 2
H80D H 0.862650 -0.040900 0.495798 0.358 Uiso 0.573(15) 1 calc R U P E 2
C81A C 0.817(4) -0.079(2) 0.4263(15) 0.296(8) Uani 0.573(15) 1 d D U P E 2
H81C H 0.877589 -0.075305 0.420627 0.356 Uiso 0.573(15) 1 calc R U P E 2
H81D H 0.776798 -0.061438 0.398780 0.356 Uiso 0.573(15) 1 calc R U P E 2
C82A C 0.793(4) -0.1465(18) 0.4319(14) 0.297(8) Uani 0.573(15) 1 d D U P E 2
H82C H 0.737521 -0.156474 0.410133 0.356 Uiso 0.573(15) 1 calc R U P E 2
H82D H 0.839911 -0.172058 0.423931 0.356 Uiso 0.573(15) 1 calc R U P E 2
O7A O 0.783(2) -0.1543(13) 0.4826(14) 0.299(8) Uani 0.573(15) 1 d D U P E 2
C83A C 0.418(4) 0.254(4) -0.0621(17) 0.206(9) Uani 0.238(10) 1 d D U P F 2
H83C H 0.408548 0.296378 -0.069359 0.247 Uiso 0.238(10) 1 calc R U P F 2
H83D H 0.408408 0.232321 -0.093119 0.247 Uiso 0.238(10) 1 calc R U P F 2
C84A C 0.514(3) 0.244(3) -0.035(2) 0.205(9) Uani 0.238(10) 1 d D U P F 2
H84C H 0.553118 0.276741 -0.040166 0.246 Uiso 0.238(10) 1 calc R U P F 2
H84D H 0.538717 0.206874 -0.045171 0.246 Uiso 0.238(10) 1 calc R U P F 2
C85A C 0.503(3) 0.241(4) 0.0204(19) 0.205(9) Uani 0.238(10) 1 d D U P F 2
H85C H 0.513625 0.279169 0.036335 0.246 Uiso 0.238(10) 1 calc R U P F 2
H85D H 0.543563 0.211426 0.038306 0.246 Uiso 0.238(10) 1 calc R U P F 2
C86A C 0.404(4) 0.221(4) 0.0175(19) 0.206(9) Uani 0.238(10) 1 d D U P F 2
H86C H 0.401290 0.178324 0.024196 0.247 Uiso 0.238(10) 1 calc R U P F 2
H86D H 0.377236 0.242338 0.041808 0.247 Uiso 0.238(10) 1 calc R U P F 2
O8A O 0.358(2) 0.234(2) -0.031(2) 0.205(9) Uani 0.238(10) 1 d D U P F 2
C87A C -0.267(4) 0.312(3) -0.0865(17) 0.219(10) Uani 0.267(10) 1 d D U P G 2
H87C H -0.320092 0.335191 -0.100207 0.263 Uiso 0.267(10) 1 calc R U P G 2
H87D H -0.267772 0.275272 -0.104947 0.263 Uiso 0.267(10) 1 calc R U P G 2
C88A C -0.182(4) 0.348(3) -0.0897(18) 0.219(10) Uani 0.267(10) 1 d D U P G 2
H88C H -0.197120 0.386814 -0.105403 0.263 Uiso 0.267(10) 1 calc R U P G 2
H88D H -0.143858 0.326717 -0.108314 0.263 Uiso 0.267(10) 1 calc R U P G 2
C89A C -0.136(4) 0.357(3) -0.035(2) 0.219(10) Uani 0.267(10) 1 d D U P G 2
H89C H -0.071450 0.352041 -0.031523 0.263 Uiso 0.267(10) 1 calc R U P G 2
H89D H -0.148725 0.395852 -0.022449 0.263 Uiso 0.267(10) 1 calc R U P G 2
C90A C -0.178(4) 0.306(3) -0.0085(18) 0.219(10) Uani 0.267(10) 1 d D U P G 2
H90C H -0.145067 0.269020 -0.009426 0.263 Uiso 0.267(10) 1 calc R U P G 2
H90D H -0.178835 0.316405 0.025741 0.263 Uiso 0.267(10) 1 calc R U P G 2
O9A O -0.267(3) 0.300(2) -0.0353(19) 0.221(10) Uani 0.267(10) 1 d D U P G 2
C2A C 0.4405(7) 0.1897(6) 0.2491(7) 0.068(3) Uani 0.43(2) 1 d D U P A 2
H2AA H 0.454721 0.156302 0.229286 0.082 Uiso 0.43(2) 1 calc R U P A 2
H2AB H 0.448863 0.176814 0.283327 0.082 Uiso 0.43(2) 1 calc R U P A 2
C3A C 0.5055(8) 0.2433(8) 0.2440(9) 0.075(3) Uani 0.43(2) 1 d D U P A 2
H3A H 0.567624 0.230743 0.254581 0.090 Uiso 0.43(2) 1 calc R U P A 2
C4A C 0.3337(12) 0.2311(7) 0.1790(4) 0.071(3) Uani 0.43(2) 1 d D U P A 2
H4AA H 0.272163 0.242655 0.167454 0.085 Uiso 0.43(2) 1 calc R U P A 2
H4AB H 0.347852 0.198845 0.157922 0.085 Uiso 0.43(2) 1 calc R U P A 2
C5A C 0.3955(16) 0.2854(7) 0.1736(7) 0.078(3) Uani 0.43(2) 1 d D U P A 2
H5A H 0.385965 0.299488 0.139327 0.094 Uiso 0.43(2) 1 calc R U P A 2
C6A C 0.4914(14) 0.2653(9) 0.1897(10) 0.082(3) Uani 0.43(2) 1 d D U P A 2
H6AA H 0.531450 0.298407 0.186728 0.099 Uiso 0.43(2) 1 calc R U P A 2
H6AB H 0.504930 0.233260 0.168339 0.099 Uiso 0.43(2) 1 calc R U P A 2
C7A C 0.3245(10) 0.2600(6) 0.2658(6) 0.071(3) Uani 0.43(2) 1 d D U P A 2
H7AA H 0.333561 0.246448 0.299825 0.085 Uiso 0.43(2) 1 calc R U P A 2
H7AB H 0.262780 0.272589 0.256677 0.085 Uiso 0.43(2) 1 calc R U P A 2
C8A C 0.3872(11) 0.3142(6) 0.2612(7) 0.078(2) Uani 0.43(2) 1 d D U P A 2
H8A H 0.373479 0.346787 0.282564 0.093 Uiso 0.43(2) 1 calc R U P A 2
C9A C 0.4823(11) 0.2943(8) 0.2776(8) 0.079(3) Uani 0.43(2) 1 d D U P A 2
H9AA H 0.490281 0.280517 0.311544 0.095 Uiso 0.43(2) 1 calc R U P A 2
H9AB H 0.522207 0.327814 0.276027 0.095 Uiso 0.43(2) 1 calc R U P A 2
C10A C 0.3747(15) 0.3355(6) 0.2084(8) 0.082(3) Uani 0.43(2) 1 d D U P A 2
H10C H 0.413749 0.369272 0.206081 0.098 Uiso 0.43(2) 1 calc R U P A 2
H10D H 0.313540 0.348785 0.198166 0.098 Uiso 0.43(2) 1 calc R U P A 2
C46A C 0.4564(7) 0.0427(8) 0.3258(5) 0.073(3) Uani 0.490(14) 1 d D U P B 2
H46C H 0.443353 0.085195 0.324390 0.087 Uiso 0.490(14) 1 calc R U P B 2
H46D H 0.472002 0.030960 0.294377 0.087 Uiso 0.490(14) 1 calc R U P B 2
C47A C 0.5389(8) 0.0303(9) 0.3688(5) 0.081(3) Uani 0.490(14) 1 d D U P B 2
H47A H 0.592437 0.051037 0.362289 0.097 Uiso 0.490(14) 1 calc R U P B 2
C48A C 0.3965(10) -0.0581(5) 0.3410(5) 0.072(3) Uani 0.490(14) 1 d D U P B 2
H48C H 0.413170 -0.073161 0.310692 0.087 Uiso 0.490(14) 1 calc R U P B 2
H48D H 0.344342 -0.080214 0.346751 0.087 Uiso 0.490(14) 1 calc R U P B 2
C49A C 0.4745(12) -0.0698(6) 0.3846(6) 0.080(3) Uani 0.490(14) 1 d D U P B 2
H49A H 0.486459 -0.112815 0.387808 0.096 Uiso 0.490(14) 1 calc R U P B 2
C50A C 0.5555(10) -0.0378(10) 0.3736(6) 0.085(3) Uani 0.490(14) 1 d D U P B 2
H50C H 0.570648 -0.053079 0.343042 0.102 Uiso 0.490(14) 1 calc R U P B 2
H50D H 0.605503 -0.045477 0.399938 0.102 Uiso 0.490(14) 1 calc R U P B 2
C51A C 0.3503(8) 0.0320(7) 0.3838(4) 0.065(3) Uani 0.490(14) 1 d D U P B 2
H51C H 0.339009 0.074666 0.380884 0.078 Uiso 0.490(14) 1 calc R U P B 2
H51D H 0.296657 0.012766 0.390754 0.078 Uiso 0.490(14) 1 calc R U P B 2
C52A C 0.4278(9) 0.0203(7) 0.4269(4) 0.077(2) Uani 0.490(14) 1 d D U P B 2
H52A H 0.411552 0.034484 0.457928 0.092 Uiso 0.490(14) 1 calc R U P B 2
C53A C 0.5097(10) 0.0547(7) 0.4161(6) 0.082(3) Uani 0.490(14) 1 d D U P B 2
H53C H 0.558388 0.050618 0.443858 0.098 Uiso 0.490(14) 1 calc R U P B 2
H53D H 0.495360 0.096895 0.411924 0.098 Uiso 0.490(14) 1 calc R U P B 2
C54A C 0.4498(12) -0.0465(7) 0.4308(5) 0.083(3) Uani 0.490(14) 1 d D U P B 2
H54C H 0.498859 -0.053033 0.457897 0.099 Uiso 0.490(14) 1 calc R U P B 2
H54D H 0.398366 -0.068301 0.437981 0.099 Uiso 0.490(14) 1 calc R U P B 2
C55A C 0.195(2) -0.0794(8) 0.2610(16) 0.056(3) Uani 0.116(8) 1 d D U P D 2
C56A C 0.268(3) -0.102(2) 0.242(4) 0.059(3) Uani 0.116(8) 1 d D U P D 2
H56A H 0.321994 -0.081645 0.248436 0.070 Uiso 0.116(8) 1 calc R U P D 2
C57A C 0.262(4) -0.154(2) 0.214(3) 0.065(3) Uani 0.116(8) 1 d D U P D 2
H57A H 0.307446 -0.164348 0.197068 0.078 Uiso 0.116(8) 1 calc R U P D 2
C58A C 0.189(4) -0.1897(17) 0.212(3) 0.070(3) Uani 0.116(8) 1 d D U P D 2
H58A H 0.190712 -0.229220 0.201792 0.084 Uiso 0.116(8) 1 calc R U P D 2
C59A C 0.113(4) -0.1667(17) 0.225(2) 0.070(3) Uani 0.116(8) 1 d D U P D 2
H59A H 0.059692 -0.188024 0.218084 0.084 Uiso 0.116(8) 1 calc R U P D 2
C60A C 0.115(3) -0.1107(15) 0.249(3) 0.064(3) Uani 0.116(8) 1 d D U P D 2
H60A H 0.062421 -0.094783 0.257221 0.077 Uiso 0.116(8) 1 calc R U P D 2
C61A C 0.1604(10) -0.0056(11) 0.3399(4) 0.072(3) Uani 0.116(8) 1 d D U P D 2
C62A C 0.152(3) -0.0592(14) 0.3651(11) 0.082(3) Uani 0.116(8) 1 d D U P D 2
H62A H 0.164284 -0.095548 0.351431 0.099 Uiso 0.116(8) 1 calc R U P D 2
C63A C 0.123(3) -0.0574(19) 0.4115(11) 0.092(3) Uani 0.116(8) 1 d D U P D 2
H63A H 0.117010 -0.092855 0.428416 0.110 Uiso 0.116(8) 1 calc R U P D 2
C64A C 0.105(2) -0.005(2) 0.4312(10) 0.095(4) Uani 0.116(8) 1 d D U P D 2
H64A H 0.085890 -0.004592 0.461691 0.114 Uiso 0.116(8) 1 calc R U P D 2
C65A C 0.113(3) 0.0474(18) 0.4067(11) 0.088(3) Uani 0.116(8) 1 d D U P D 2
H65A H 0.100246 0.083482 0.420712 0.105 Uiso 0.116(8) 1 calc R U P D 2
C66A C 0.141(3) 0.0471(14) 0.3617(10) 0.081(3) Uani 0.116(8) 1 d D U P D 2
H66A H 0.146065 0.083138 0.345522 0.097 Uiso 0.116(8) 1 calc R U P D 2
C67A C -0.2667(11) 0.1344(7) 0.0579(5) 0.091(3) Uani 0.611(14) 1 d D U P C 2
H67C H -0.252251 0.171072 0.042149 0.109 Uiso 0.611(14) 1 calc R U P C 2
H67D H -0.330446 0.127596 0.049009 0.109 Uiso 0.611(14) 1 calc R U P C 2
C68A C -0.2169(11) 0.0832(8) 0.0406(5) 0.089(2) Uani 0.611(14) 1 d D U P C 2
H68C H -0.229261 0.081174 0.004752 0.107 Uiso 0.611(14) 1 calc R U P C 2
H68D H -0.153167 0.089042 0.050939 0.107 Uiso 0.611(14) 1 calc R U P C 2
C69A C -0.1984(10) -0.0189(8) 0.0434(4) 0.085(3) Uani 0.611(14) 1 d D U P C 2
H69C H -0.134348 -0.013888 0.052658 0.102 Uiso 0.611(14) 1 calc R U P C 2
H69D H -0.212989 -0.021475 0.007650 0.102 Uiso 0.611(14) 1 calc R U P C 2
C70A C -0.2277(11) -0.0748(7) 0.0664(5) 0.083(2) Uani 0.611(14) 1 d D U P C 2
H70C H -0.292267 -0.077976 0.059461 0.099 Uiso 0.611(14) 1 calc R U P C 2
H70D H -0.202800 -0.109641 0.052623 0.099 Uiso 0.611(14) 1 calc R U P C 2
C71A C -0.2098(10) -0.1253(5) 0.1459(6) 0.078(2) Uani 0.611(14) 1 d D U P C 2
H71C H -0.183475 -0.159345 0.131887 0.094 Uiso 0.611(14) 1 calc R U P C 2
H71D H -0.273036 -0.132933 0.144237 0.094 Uiso 0.611(14) 1 calc R U P C 2
C72A C -0.1665(9) -0.1164(5) 0.1978(6) 0.078(2) Uani 0.611(14) 1 d D U P C 2
H72C H -0.165074 -0.153865 0.215709 0.094 Uiso 0.611(14) 1 calc R U P C 2
H72D H -0.105574 -0.102818 0.199022 0.094 Uiso 0.611(14) 1 calc R U P C 2
C73A C -0.1787(10) -0.0611(7) 0.2701(5) 0.087(2) Uani 0.611(14) 1 d D U P C 2
H73C H -0.119244 -0.044412 0.272581 0.104 Uiso 0.611(14) 1 calc R U P C 2
H73D H -0.174653 -0.097669 0.289387 0.104 Uiso 0.611(14) 1 calc R U P C 2
C74A C -0.2371(11) -0.0185(7) 0.2892(5) 0.086(2) Uani 0.611(14) 1 d D U P C 2
H74C H -0.297690 -0.033776 0.284284 0.103 Uiso 0.611(14) 1 calc R U P C 2
H74D H -0.217057 -0.012380 0.324305 0.103 Uiso 0.611(14) 1 calc R U P C 2
C75A C -0.2829(11) 0.0856(7) 0.2793(5) 0.088(2) Uani 0.611(14) 1 d D U P C 2
H75C H -0.271489 0.087841 0.315146 0.106 Uiso 0.611(14) 1 calc R U P C 2
H75D H -0.346451 0.079855 0.268401 0.106 Uiso 0.611(14) 1 calc R U P C 2
C76A C -0.2542(12) 0.1408(6) 0.2585(5) 0.090(2) Uani 0.611(14) 1 d D U P C 2
H76C H -0.281017 0.174735 0.272394 0.108 Uiso 0.611(14) 1 calc R U P C 2
H76D H -0.189832 0.144538 0.267205 0.108 Uiso 0.611(14) 1 calc R U P C 2
C77A C -0.2493(12) 0.1923(5) 0.1842(6) 0.094(3) Uani 0.611(14) 1 d D U P C 2
H77C H -0.184592 0.193964 0.191102 0.113 Uiso 0.611(14) 1 calc R U P C 2
H77D H -0.272170 0.228074 0.197728 0.113 Uiso 0.611(14) 1 calc R U P C 2
C78A C -0.2807(12) 0.1898(6) 0.1304(6) 0.094(3) Uani 0.611(14) 1 d D U P C 2
H78C H -0.345288 0.186798 0.123665 0.113 Uiso 0.611(14) 1 calc R U P C 2
H78D H -0.263752 0.226252 0.115181 0.113 Uiso 0.611(14) 1 calc R U P C 2
O1A O -0.2430(10) 0.1400(4) 0.1101(4) 0.091(2) Uani 0.611(14) 1 d D U P C 2
O2A O -0.2433(9) 0.0302(5) 0.0605(2) 0.083(2) Uani 0.611(14) 1 d D U P C 2
O3A O -0.1970(9) -0.0722(3) 0.1189(4) 0.0778(19) Uani 0.611(14) 1 d D U P C 2
O4A O -0.2150(8) -0.0737(4) 0.2195(4) 0.080(2) Uani 0.611(14) 1 d D U P C 2
O5A O -0.2346(9) 0.0369(5) 0.2632(3) 0.086(2) Uani 0.611(14) 1 d D U P C 2
O6A O -0.2792(9) 0.1411(4) 0.2067(4) 0.087(2) Uani 0.611(14) 1 d D U P C 2


_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
C1 C2 1.539(10) . ?
C1 C4 1.523(11) . ?
C1 C7 1.540(9) . ?
C1 N1 1.489(6) . ?
C1 C2A 1.533(11) . ?
C1 C4A 1.531(12) . ?
C1 C7A 1.540(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.577(12) . ?
C3 H3 0.9800 . ?
C3 C6 1.545(17) . ?
C3 C9 1.540(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.556(12) . ?
C5 H5 0.9800 . ?
C5 C6 1.523(16) . ?
C5 C10 1.544(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.560(10) . ?
C8 H8 0.9800 . ?
C8 C9 1.503(13) . ?
C8 C10 1.511(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.393(9) . ?
C11 C16 1.377(9) . ?
C11 P1 1.859(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(8) . ?
C17 C22 1.404(8) . ?
C17 P1 1.860(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.354(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.538(7) . ?
C23 C26 1.527(7) . ?
C23 C29 1.538(7) . ?
C23 N2 1.485(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.545(8) . ?
C25 H25 0.9800 . ?
C25 C28 1.517(10) . ?
C25 C31 1.525(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.563(9) . ?
C27 H27 0.9800 . ?
C27 C28 1.521(12) . ?
C27 C32 1.493(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 K1 3.474(8) 1_655 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.541(8) . ?
C30 H30 0.9800 . ?
C30 C31 1.509(10) . ?
C30 C32 1.527(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.389(8) . ?
C33 C38 1.378(8) . ?
C33 P2 1.867(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.403(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.371(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.349(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.399(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.387(8) . ?
C39 C44 1.406(8) . ?
C39 P2 1.860(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.398(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.370(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.377(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.534(11) . ?
C45 C48 1.534(11) . ?
C45 C51 1.549(10) . ?
C45 N3 1.470(7) . ?
C45 C46A 1.550(11) . ?
C45 C48A 1.523(11) . ?
C45 C51A 1.553(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.590(12) . ?
C47 H47 0.9800 . ?
C47 C50 1.544(19) . ?
C47 C53 1.541(17) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.555(12) . ?
C49 H49 0.9800 . ?
C49 C50 1.50(2) . ?
C49 C54 1.480(18) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.541(11) . ?
C52 H52 0.9800 . ?
C52 C53 1.532(15) . ?
C52 C54 1.535(15) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
Cl1 Co1 2.2583(16) . ?
Cl1 K1 2.944(2) . ?
Co1 Co2 2.7020(10) . ?
Co1 P1 2.3032(15) . ?
Co1 P2 2.3018(15) . ?
Co1 P3 2.2799(16) . ?
Co2 N1 1.982(4) . ?
Co2 N2 1.984(4) . ?
Co2 N3 1.976(4) . ?
Co2 P1 2.7328(14) . ?
Co2 P2 2.7471(16) . ?
Co2 P3 2.7377(16) . ?
K1 O1 2.762(9) . ?
K1 O2 2.838(8) . ?
K1 O3 2.772(8) . ?
K1 O4 2.869(8) . ?
K1 O5 2.759(8) . ?
K1 O6 2.851(8) . ?
K1 O1A 2.763(8) . ?
K1 O2A 2.830(7) . ?
K1 O3A 2.770(7) . ?
K1 O4A 2.872(7) . ?
K1 O5A 2.760(7) . ?
K1 O6A 2.852(7) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.498(18) . ?
C67 O1 1.418(15) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 O2 1.401(15) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.496(18) . ?
C69 O2 1.409(14) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 O3 1.440(14) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.473(16) . ?
C71 O3 1.427(13) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 O4 1.403(14) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.458(17) . ?
C73 O4 1.432(14) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 O5 1.434(14) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.460(17) . ?
C75 O5 1.429(14) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 O6 1.412(15) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.475(18) . ?
C77 O6 1.410(15) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 O1 1.410(15) . ?
N1 P1 1.652(4) . ?
N2 P2 1.645(4) . ?
N3 P3 1.659(4) . ?
P3 C55 1.853(6) . ?
P3 C61 1.862(7) . ?
P3 C55A 1.857(11) . ?
P3 C61A 1.852(11) . ?
C55 C56 1.393(9) . ?
C55 C60 1.393(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.387(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.358(11) . ?
C58 H58 0.9300 . ?
C58 C59 1.365(12) . ?
C59 H59 0.9300 . ?
C59 C60 1.412(10) . ?
C60 H60 0.9300 . ?
C61 C62 1.404(10) . ?
C61 C66 1.376(11) . ?
C62 H62 0.9300 . ?
C62 C63 1.415(12) . ?
C63 H63 0.9300 . ?
C63 C64 1.335(14) . ?
C64 H64 0.9300 . ?
C64 C65 1.371(14) . ?
C65 H65 0.9300 . ?
C65 C66 1.374(11) . ?
C66 H66 0.9300 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.557(10) . ?
C79 O7 1.436(10) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.548(10) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.554(10) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 O7 1.431(10) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.543(10) . ?
C83 O8 1.433(10) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.550(10) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.548(10) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 O8 1.428(10) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.544(10) . ?
C87 O9 1.430(10) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.554(10) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.550(10) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 O9 1.430(10) . ?
C79A H79C 0.9700 . ?
C79A H79D 0.9700 . ?
C79A C80A 1.562(14) . ?
C79A O7A 1.439(14) . ?
C80A H80C 0.9700 . ?
C80A H80D 0.9700 . ?
C80A C81A 1.544(14) . ?
C81A H81C 0.9700 . ?
C81A H81D 0.9700 . ?
C81A C82A 1.558(14) . ?
C82A H82C 0.9700 . ?
C82A H82D 0.9700 . ?
C82A O7A 1.434(14) . ?
C83A H83C 0.9700 . ?
C83A H83D 0.9700 . ?
C83A C84A 1.542(14) . ?
C83A O8A 1.432(14) . ?
C84A H84C 0.9700 . ?
C84A H84D 0.9700 . ?
C84A C85A 1.551(14) . ?
C85A H85C 0.9700 . ?
C85A H85D 0.9700 . ?
C85A C86A 1.554(14) . ?
C86A H86C 0.9700 . ?
C86A H86D 0.9700 . ?
C86A O8A 1.425(14) . ?
C87A H87C 0.9700 . ?
C87A H87D 0.9700 . ?
C87A C88A 1.542(14) . ?
C87A O9A 1.432(14) . ?
C88A H88C 0.9700 . ?
C88A H88D 0.9700 . ?
C88A C89A 1.556(14) . ?
C89A H89C 0.9700 . ?
C89A H89D 0.9700 . ?
C89A C90A 1.551(14) . ?
C90A H90C 0.9700 . ?
C90A H90D 0.9700 . ?
C90A O9A 1.431(14) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.575(13) . ?
C3A H3A 0.9800 . ?
C3A C6A 1.551(18) . ?
C3A C9A 1.544(13) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.557(12) . ?
C5A H5A 0.9800 . ?
C5A C6A 1.516(17) . ?
C5A C10A 1.540(14) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.559(11) . ?
C8A H8A 0.9800 . ?
C8A C9A 1.504(13) . ?
C8A C10A 1.507(15) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C46A C47A 1.592(12) . ?
C47A H47A 0.9800 . ?
C47A C50A 1.545(19) . ?
C47A C53A 1.543(17) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A C49A 1.555(12) . ?
C49A H49A 0.9800 . ?
C49A C50A 1.50(2) . ?
C49A C54A 1.477(18) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A C52A 1.540(11) . ?
C52A H52A 0.9800 . ?
C52A C53A 1.536(15) . ?
C52A C54A 1.531(15) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C54A H54C 0.9700 . ?
C54A H54D 0.9700 . ?
C55A C56A 1.398(12) . ?
C55A C60A 1.396(12) . ?
C56A H56A 0.9300 . ?
C56A C57A 1.386(13) . ?
C57A H57A 0.9300 . ?
C57A C58A 1.359(15) . ?
C58A H58A 0.9300 . ?
C58A C59A 1.369(15) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.414(14) . ?
C60A H60A 0.9300 . ?
C61A C62A 1.401(13) . ?
C61A C66A 1.377(14) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.416(15) . ?
C63A H63A 0.9300 . ?
C63A C64A 1.335(17) . ?
C64A H64A 0.9300 . ?
C64A C65A 1.373(17) . ?
C65A H65A 0.9300 . ?
C65A C66A 1.371(15) . ?
C66A H66A 0.9300 . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C67A C68A 1.495(17) . ?
C67A O1A 1.419(14) . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?
C68A O2A 1.394(14) . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C69A C70A 1.501(17) . ?
C69A O2A 1.416(13) . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C70A O3A 1.438(12) . ?
C71A H71C 0.9700 . ?
C71A H71D 0.9700 . ?
C71A C72A 1.475(15) . ?
C71A O3A 1.430(13) . ?
C72A H72C 0.9700 . ?
C72A H72D 0.9700 . ?
C72A O4A 1.401(12) . ?
C73A H73C 0.9700 . ?
C73A H73D 0.9700 . ?
C73A C74A 1.458(16) . ?
C73A O4A 1.432(13) . ?
C74A H74C 0.9700 . ?
C74A H74D 0.9700 . ?
C74A O5A 1.431(13) . ?
C75A H75C 0.9700 . ?
C75A H75D 0.9700 . ?
C75A C76A 1.457(16) . ?
C75A O5A 1.426(13) . ?
C76A H76C 0.9700 . ?
C76A H76D 0.9700 . ?
C76A O6A 1.409(14) . ?
C77A H77C 0.9700 . ?
C77A H77D 0.9700 . ?
C77A C78A 1.474(17) . ?
C77A O6A 1.412(14) . ?
C78A H78C 0.9700 . ?
C78A H78D 0.9700 . ?
C78A O1A 1.412(14) . ?

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
C2 C1 C7 105.0(7) . . ?
C4 C1 C2 108.4(8) . . ?
C4 C1 C7 110.5(7) . . ?
N1 C1 C2 103.6(6) . . ?
N1 C1 C4 113.8(6) . . ?
N1 C1 C7 114.8(6) . . ?
N1 C1 C2A 112.7(7) . . ?
N1 C1 C4A 105.0(7) . . ?
N1 C1 C7A 115.7(6) . . ?
C2A C1 C7A 106.6(8) . . ?
C4A C1 C2A 107.7(9) . . ?
C4A C1 C7A 108.8(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 C3 110.6(8) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3 109.7 . . ?
C6 C3 C2 110.1(9) . . ?
C6 C3 H3 109.7 . . ?
C9 C3 C2 107.7(8) . . ?
C9 C3 H3 109.7 . . ?
C9 C3 C6 110.0(10) . . ?
C1 C4 H4A 109.1 . . ?
C1 C4 H4B 109.1 . . ?
C1 C4 C5 112.7(8) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5 110.8 . . ?
C6 C5 C4 106.9(9) . . ?
C6 C5 H5 110.8 . . ?
C6 C5 C10 108.8(10) . . ?
C10 C5 C4 108.7(8) . . ?
C10 C5 H5 110.8 . . ?
C3 C6 H6A 109.6 . . ?
C3 C6 H6B 109.6 . . ?
C5 C6 C3 110.1(8) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C1 C7 H7A 109.4 . . ?
C1 C7 H7B 109.4 . . ?
C1 C7 C8 111.3(7) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8 109.6 . . ?
C9 C8 C7 109.7(8) . . ?
C9 C8 H8 109.6 . . ?
C9 C8 C10 109.9(9) . . ?
C10 C8 C7 108.4(8) . . ?
C10 C8 H8 109.6 . . ?
C3 C9 H9A 109.8 . . ?
C3 C9 H9B 109.8 . . ?
C8 C9 C3 109.3(9) . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C5 C10 H10A 109.2 . . ?
C5 C10 H10B 109.2 . . ?
C8 C10 C5 112.0(9) . . ?
C8 C10 H10A 109.2 . . ?
C8 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 P1 125.8(5) . . ?
C16 C11 C12 116.0(6) . . ?
C16 C11 P1 118.1(5) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.0(7) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(7) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(7) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(8) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 122.7(7) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C18 C17 C22 118.0(5) . . ?
C18 C17 P1 118.9(4) . . ?
C22 C17 P1 122.4(5) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.3(6) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(7) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(7) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(7) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 H22 120.1 . . ?
C21 C22 C17 119.9(6) . . ?
C21 C22 H22 120.1 . . ?
C26 C23 C24 106.5(5) . . ?
C26 C23 C29 105.5(5) . . ?
C29 C23 C24 110.4(4) . . ?
N2 C23 C24 110.3(4) . . ?
N2 C23 C26 108.8(4) . . ?
N2 C23 C29 114.9(4) . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C25 111.2(5) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25 109.6 . . ?
C28 C25 C24 109.5(6) . . ?
C28 C25 H25 109.6 . . ?
C28 C25 C31 108.8(6) . . ?
C31 C25 C24 109.8(5) . . ?
C31 C25 H25 109.6 . . ?
C23 C26 H26A 109.2 . . ?
C23 C26 H26B 109.2 . . ?
C23 C26 C27 111.9(5) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27 109.5 . . ?
C28 C27 C26 109.3(7) . . ?
C28 C27 H27 109.5 . . ?
C32 C27 C26 109.5(6) . . ?
C32 C27 H27 109.5 . . ?
C32 C27 C28 109.6(7) . . ?
C25 C28 C27 109.2(5) . . ?
C25 C28 H28A 109.8 . . ?
C25 C28 H28B 109.8 . . ?
C25 C28 K1 156.9(5) . 1_655 ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C27 C28 K1 84.2(4) . 1_655 ?
H28A C28 H28B 108.3 . . ?
K1 C28 H28A 47.0 1_655 . ?
K1 C28 H28B 81.6 1_655 . ?
C23 C29 H29A 109.4 . . ?
C23 C29 H29B 109.4 . . ?
C23 C29 C30 111.0(5) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30 109.4 . . ?
C31 C30 C29 110.8(5) . . ?
C31 C30 H30 109.4 . . ?
C31 C30 C32 109.0(6) . . ?
C32 C30 C29 108.9(6) . . ?
C32 C30 H30 109.4 . . ?
C25 C31 H31A 109.7 . . ?
C25 C31 H31B 109.7 . . ?
C30 C31 C25 109.9(5) . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C27 C32 C30 109.4(6) . . ?
C27 C32 H32A 109.8 . . ?
C27 C32 H32B 109.8 . . ?
C30 C32 H32A 109.8 . . ?
C30 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 P2 126.0(4) . . ?
C38 C33 C34 116.4(5) . . ?
C38 C33 P2 117.7(4) . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.5(6) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(6) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.8 . . ?
C37 C36 C35 118.5(6) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.6(6) . . ?
C38 C37 H37 119.2 . . ?
C33 C38 C37 121.5(6) . . ?
C33 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C40 C39 C44 118.4(5) . . ?
C40 C39 P2 123.8(4) . . ?
C44 C39 P2 117.3(4) . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(6) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.3(6) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.7(6) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(7) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.4(6) . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C51 109.1(8) . . ?
C48 C45 C46 108.4(9) . . ?
C48 C45 C51 107.2(8) . . ?
N3 C45 C46 110.2(6) . . ?
N3 C45 C48 113.1(6) . . ?
N3 C45 C51 108.7(6) . . ?
N3 C45 C46A 105.8(6) . . ?
N3 C45 C48A 116.2(6) . . ?
N3 C45 C51A 112.2(6) . . ?
C46A C45 C51A 105.2(8) . . ?
C48A C45 C46A 108.5(9) . . ?
C48A C45 C51A 108.4(8) . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 C47 111.2(8) . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C46 C47 H47 111.1 . . ?
C50 C47 C46 109.5(11) . . ?
C50 C47 H47 111.1 . . ?
C53 C47 C46 104.3(11) . . ?
C53 C47 H47 111.1 . . ?
C53 C47 C50 109.6(10) . . ?
C45 C48 H48A 109.3 . . ?
C45 C48 H48B 109.3 . . ?
C45 C48 C49 111.6(8) . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C48 C49 H49 109.6 . . ?
C50 C49 C48 107.8(12) . . ?
C50 C49 H49 109.6 . . ?
C54 C49 C48 110.1(11) . . ?
C54 C49 H49 109.6 . . ?
C54 C49 C50 110.2(11) . . ?
C47 C50 H50A 109.4 . . ?
C47 C50 H50B 109.4 . . ?
C49 C50 C47 111.2(10) . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C45 C51 H51A 109.6 . . ?
C45 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 C45 110.2(8) . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C51 C52 H52 109.9 . . ?
C53 C52 C51 109.8(10) . . ?
C53 C52 H52 109.9 . . ?
C53 C52 C54 109.2(10) . . ?
C54 C52 C51 108.3(9) . . ?
C54 C52 H52 109.9 . . ?
C47 C53 H53A 109.4 . . ?
C47 C53 H53B 109.4 . . ?
C52 C53 C47 111.1(9) . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C49 C54 C52 111.1(10) . . ?
C49 C54 H54A 109.4 . . ?
C49 C54 H54B 109.4 . . ?
C52 C54 H54A 109.4 . . ?
C52 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
Co1 Cl1 K1 161.61(11) . . ?
Cl1 Co1 Co2 174.19(7) . . ?
Cl1 Co1 P1 112.03(7) . . ?
Cl1 Co1 P2 119.72(7) . . ?
Cl1 Co1 P3 110.61(8) . . ?
P1 Co1 Co2 65.62(4) . . ?
P2 Co1 Co2 66.03(4) . . ?
P2 Co1 P1 104.61(5) . . ?
P3 Co1 Co2 66.04(5) . . ?
P3 Co1 P1 106.73(6) . . ?
P3 Co1 P2 102.00(6) . . ?
Co1 Co2 P1 50.14(3) . . ?
Co1 Co2 P2 49.97(4) . . ?
Co1 Co2 P3 49.55(4) . . ?
N1 Co2 Co1 86.57(12) . . ?
N1 Co2 N2 118.18(19) . . ?
N1 Co2 P1 36.84(12) . . ?
N1 Co2 P2 105.98(14) . . ?
N1 Co2 P3 116.22(13) . . ?
N2 Co2 Co1 86.13(11) . . ?
N2 Co2 P1 113.08(12) . . ?
N2 Co2 P2 36.38(11) . . ?
N2 Co2 P3 104.07(13) . . ?
N3 Co2 Co1 85.76(13) . . ?
N3 Co2 N1 120.73(19) . . ?
N3 Co2 N2 119.75(18) . . ?
N3 Co2 P1 106.12(13) . . ?
N3 Co2 P2 112.70(13) . . ?
N3 Co2 P3 36.93(13) . . ?
P1 Co2 P2 83.35(5) . . ?
P1 Co2 P3 84.49(5) . . ?
P3 Co2 P2 80.96(4) . . ?
O1 K1 Cl1 101.4(5) . . ?
O1 K1 O2 60.1(3) . . ?
O1 K1 O3 119.7(3) . . ?
O1 K1 O4 172.5(6) . . ?
O1 K1 O6 60.0(3) . . ?
O2 K1 Cl1 110.7(4) . . ?
O2 K1 O4 117.9(3) . . ?
O2 K1 O6 115.5(4) . . ?
O3 K1 Cl1 91.6(5) . . ?
O3 K1 O2 60.2(3) . . ?
O3 K1 O4 60.0(3) . . ?
O3 K1 O6 165.9(6) . . ?
O4 K1 Cl1 86.1(4) . . ?
O5 K1 Cl1 86.0(5) . . ?
O5 K1 O1 120.0(3) . . ?
O5 K1 O2 163.2(6) . . ?
O5 K1 O3 119.4(3) . . ?
O5 K1 O4 59.4(3) . . ?
O5 K1 O6 60.3(3) . . ?
O6 K1 Cl1 102.3(4) . . ?
O6 K1 O4 118.2(3) . . ?
O1A K1 Cl1 101.6(3) . . ?
O1A K1 O2A 60.2(3) . . ?
O1A K1 O3A 120.2(3) . . ?
O1A K1 O4A 171.7(4) . . ?
O1A K1 O6A 59.8(3) . . ?
O2A K1 Cl1 111.5(3) . . ?
O2A K1 O4A 118.3(3) . . ?
O2A K1 O6A 116.3(3) . . ?
O3A K1 Cl1 94.0(3) . . ?
O3A K1 O2A 60.3(2) . . ?
O3A K1 O4A 60.0(2) . . ?
O3A K1 O6A 166.3(4) . . ?
O4A K1 Cl1 86.6(3) . . ?
O5A K1 Cl1 82.9(3) . . ?
O5A K1 O1A 119.8(3) . . ?
O5A K1 O2A 165.5(4) . . ?
O5A K1 O3A 119.2(3) . . ?
O5A K1 O4A 59.3(2) . . ?
O5A K1 O6A 60.3(2) . . ?
O6A K1 Cl1 99.4(3) . . ?
O6A K1 O4A 117.8(3) . . ?
H67A C67 H67B 108.1 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
O1 C67 H67A 109.5 . . ?
O1 C67 H67B 109.5 . . ?
O1 C67 C68 110.6(12) . . ?
C67 C68 H68A 110.1 . . ?
C67 C68 H68B 110.1 . . ?
H68A C68 H68B 108.4 . . ?
O2 C68 C67 108.2(12) . . ?
O2 C68 H68A 110.1 . . ?
O2 C68 H68B 110.1 . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
O2 C69 H69A 109.4 . . ?
O2 C69 H69B 109.4 . . ?
O2 C69 C70 111.1(11) . . ?
C69 C70 H70A 110.0 . . ?
C69 C70 H70B 110.0 . . ?
H70A C70 H70B 108.4 . . ?
O3 C70 C69 108.4(11) . . ?
O3 C70 H70A 110.0 . . ?
O3 C70 H70B 110.0 . . ?
H71A C71 H71B 108.2 . . ?
C72 C71 H71A 109.7 . . ?
C72 C71 H71B 109.7 . . ?
O3 C71 H71A 109.7 . . ?
O3 C71 H71B 109.7 . . ?
O3 C71 C72 109.6(11) . . ?
C71 C72 H72A 109.9 . . ?
C71 C72 H72B 109.9 . . ?
H72A C72 H72B 108.3 . . ?
O4 C72 C71 109.1(12) . . ?
O4 C72 H72A 109.9 . . ?
O4 C72 H72B 109.9 . . ?
H73A C73 H73B 108.3 . . ?
C74 C73 H73A 109.9 . . ?
C74 C73 H73B 109.9 . . ?
O4 C73 H73A 109.9 . . ?
O4 C73 H73B 109.9 . . ?
O4 C73 C74 109.1(12) . . ?
C73 C74 H74A 110.0 . . ?
C73 C74 H74B 110.0 . . ?
H74A C74 H74B 108.4 . . ?
O5 C74 C73 108.3(11) . . ?
O5 C74 H74A 110.0 . . ?
O5 C74 H74B 110.0 . . ?
H75A C75 H75B 108.4 . . ?
C76 C75 H75A 110.1 . . ?
C76 C75 H75B 110.1 . . ?
O5 C75 H75A 110.1 . . ?
O5 C75 H75B 110.1 . . ?
O5 C75 C76 108.2(11) . . ?
C75 C76 H76A 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
O6 C76 C75 109.7(12) . . ?
O6 C76 H76A 109.7 . . ?
O6 C76 H76B 109.7 . . ?
H77A C77 H77B 108.3 . . ?
C78 C77 H77A 109.8 . . ?
C78 C77 H77B 109.8 . . ?
O6 C77 H77A 109.8 . . ?
O6 C77 H77B 109.8 . . ?
O6 C77 C78 109.3(13) . . ?
C77 C78 H78A 109.7 . . ?
C77 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?
O1 C78 C77 109.9(13) . . ?
O1 C78 H78A 109.7 . . ?
O1 C78 H78B 109.7 . . ?
C67 O1 K1 118.1(9) . . ?
C78 O1 K1 117.9(9) . . ?
C78 O1 C67 116.1(13) . . ?
C68 O2 K1 108.1(9) . . ?
C68 O2 C69 109.2(13) . . ?
C69 O2 K1 114.3(8) . . ?
C70 O3 K1 117.2(8) . . ?
C71 O3 K1 117.6(8) . . ?
C71 O3 C70 115.1(12) . . ?
C72 O4 K1 107.0(8) . . ?
C72 O4 C73 113.4(13) . . ?
C73 O4 K1 108.4(8) . . ?
C74 O5 K1 119.5(8) . . ?
C75 O5 K1 116.5(9) . . ?
C75 O5 C74 116.7(12) . . ?
C76 O6 K1 109.7(9) . . ?
C77 O6 K1 110.1(9) . . ?
C77 O6 C76 113.9(12) . . ?
C1 N1 Co2 130.3(3) . . ?
C1 N1 P1 132.4(4) . . ?
P1 N1 Co2 97.1(2) . . ?
C23 N2 Co2 129.0(3) . . ?
C23 N2 P2 132.6(3) . . ?
P2 N2 Co2 97.96(19) . . ?
C45 N3 Co2 132.4(4) . . ?
C45 N3 P3 130.1(4) . . ?
P3 N3 Co2 97.4(2) . . ?
C11 P1 C17 99.1(2) . . ?
C11 P1 Co1 111.61(19) . . ?
C11 P1 Co2 142.39(18) . . ?
C17 P1 Co1 110.20(18) . . ?
C17 P1 Co2 117.78(18) . . ?
Co1 P1 Co2 64.23(4) . . ?
N1 P1 C11 117.0(2) . . ?
N1 P1 C17 108.7(2) . . ?
N1 P1 Co1 109.63(15) . . ?
N1 P1 Co2 46.01(15) . . ?
C33 P2 Co1 112.69(17) . . ?
C33 P2 Co2 139.74(16) . . ?
C39 P2 C33 99.0(2) . . ?
C39 P2 Co1 109.06(17) . . ?
C39 P2 Co2 120.42(18) . . ?
Co1 P2 Co2 64.00(4) . . ?
N2 P2 C33 115.7(2) . . ?
N2 P2 C39 110.4(2) . . ?
N2 P2 Co1 109.34(15) . . ?
N2 P2 Co2 45.66(14) . . ?
Co1 P3 Co2 64.41(4) . . ?
N3 P3 Co1 109.05(16) . . ?
N3 P3 Co2 45.71(15) . . ?
N3 P3 C55 110.8(3) . . ?
N3 P3 C61 116.1(3) . . ?
N3 P3 C55A 108.2(11) . . ?
N3 P3 C61A 104.9(5) . . ?
C55 P3 Co1 108.2(3) . . ?
C55 P3 Co2 115.7(2) . . ?
C55 P3 C61 99.2(3) . . ?
C61 P3 Co1 113.0(3) . . ?
C61 P3 Co2 144.3(2) . . ?
C55A P3 Co1 108.6(15) . . ?
C55A P3 Co2 113.3(10) . . ?
C61A P3 Co1 124.9(6) . . ?
C61A P3 Co2 140.5(7) . . ?
C61A P3 C55A 100.1(10) . . ?
C56 C55 P3 120.3(5) . . ?
C60 C55 P3 121.4(5) . . ?
C60 C55 C56 117.8(6) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.4(7) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(8) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.3(7) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.5(7) . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 119.8(7) . . ?
C55 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C62 C61 P3 124.9(6) . . ?
C66 C61 P3 118.5(5) . . ?
C66 C61 C62 116.6(7) . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 119.9(9) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.2(9) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 H64 120.3 . . ?
C63 C64 C65 119.3(9) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.6(10) . . ?
C66 C65 H65 119.7 . . ?
C61 C66 H66 118.8 . . ?
C65 C66 C61 122.3(8) . . ?
C65 C66 H66 118.8 . . ?
H79A C79 H79B 108.7 . . ?
C80 C79 H79A 110.6 . . ?
C80 C79 H79B 110.6 . . ?
O7 C79 H79A 110.6 . . ?
O7 C79 H79B 110.6 . . ?
O7 C79 C80 105.9(12) . . ?
C79 C80 H80A 111.1 . . ?
C79 C80 H80B 111.1 . . ?
H80A C80 H80B 109.1 . . ?
C81 C80 C79 103.1(11) . . ?
C81 C80 H80A 111.1 . . ?
C81 C80 H80B 111.1 . . ?
C80 C81 H81A 110.7 . . ?
C80 C81 H81B 110.7 . . ?
C80 C81 C82 105.4(9) . . ?
H81A C81 H81B 108.8 . . ?
C82 C81 H81A 110.7 . . ?
C82 C81 H81B 110.7 . . ?
C81 C82 H82A 110.3 . . ?
C81 C82 H82B 110.3 . . ?
H82A C82 H82B 108.6 . . ?
O7 C82 C81 107.1(10) . . ?
O7 C82 H82A 110.3 . . ?
O7 C82 H82B 110.3 . . ?
C82 O7 C79 109.5(13) . . ?
H83A C83 H83B 108.4 . . ?
C84 C83 H83A 110.0 . . ?
C84 C83 H83B 110.0 . . ?
O8 C83 H83A 110.0 . . ?
O8 C83 H83B 110.0 . . ?
O8 C83 C84 108.3(11) . . ?
C83 C84 H84A 110.9 . . ?
C83 C84 H84B 110.9 . . ?
C83 C84 C85 104.4(10) . . ?
H84A C84 H84B 108.9 . . ?
C85 C84 H84A 110.9 . . ?
C85 C84 H84B 110.9 . . ?
C84 C85 H85A 110.8 . . ?
C84 C85 H85B 110.8 . . ?
H85A C85 H85B 108.8 . . ?
C86 C85 C84 104.9(9) . . ?
C86 C85 H85A 110.8 . . ?
C86 C85 H85B 110.8 . . ?
C85 C86 H86A 109.9 . . ?
C85 C86 H86B 109.9 . . ?
H86A C86 H86B 108.3 . . ?
O8 C86 C85 108.9(10) . . ?
O8 C86 H86A 109.9 . . ?
O8 C86 H86B 109.9 . . ?
C86 O8 C83 110.4(12) . . ?
H87A C87 H87B 108.4 . . ?
C88 C87 H87A 110.1 . . ?
C88 C87 H87B 110.1 . . ?
O9 C87 H87A 110.1 . . ?
O9 C87 H87B 110.1 . . ?
O9 C87 C88 107.9(10) . . ?
C87 C88 H88A 110.8 . . ?
C87 C88 H88B 110.8 . . ?
C87 C88 C89 104.9(10) . . ?
H88A C88 H88B 108.8 . . ?
C89 C88 H88A 110.8 . . ?
C89 C88 H88B 110.8 . . ?
C88 C89 H89A 111.1 . . ?
C88 C89 H89B 111.1 . . ?
H89A C89 H89B 109.1 . . ?
C90 C89 C88 103.1(12) . . ?
C90 C89 H89A 111.1 . . ?
C90 C89 H89B 111.1 . . ?
C89 C90 H90A 110.4 . . ?
C89 C90 H90B 110.4 . . ?
H90A C90 H90B 108.6 . . ?
O9 C90 C89 106.5(13) . . ?
O9 C90 H90A 110.4 . . ?
O9 C90 H90B 110.4 . . ?
C87 O9 C90 110.2(13) . . ?
H79C C79A H79D 108.9 . . ?
C80A C79A H79C 110.8 . . ?
C80A C79A H79D 110.8 . . ?
O7A C79A H79C 110.8 . . ?
O7A C79A H79D 110.8 . . ?
O7A C79A C80A 104.8(16) . . ?
C79A C80A H80C 111.3 . . ?
C79A C80A H80D 111.3 . . ?
H80C C80A H80D 109.2 . . ?
C81A C80A C79A 102.3(14) . . ?
C81A C80A H80C 111.3 . . ?
C81A C80A H80D 111.3 . . ?
C80A C81A H81C 110.6 . . ?
C80A C81A H81D 110.6 . . ?
C80A C81A C82A 105.5(12) . . ?
H81C C81A H81D 108.8 . . ?
C82A C81A H81C 110.6 . . ?
C82A C81A H81D 110.6 . . ?
C81A C82A H82C 110.5 . . ?
C81A C82A H82D 110.5 . . ?
H82C C82A H82D 108.7 . . ?
O7A C82A C81A 106.1(14) . . ?
O7A C82A H82C 110.5 . . ?
O7A C82A H82D 110.5 . . ?
C82A O7A C79A 107.7(17) . . ?
H83C C83A H83D 108.4 . . ?
C84A C83A H83C 110.1 . . ?
C84A C83A H83D 110.1 . . ?
O8A C83A H83C 110.1 . . ?
O8A C83A H83D 110.1 . . ?
O8A C83A C84A 108.1(15) . . ?
C83A C84A H84C 111.1 . . ?
C83A C84A H84D 111.1 . . ?
C83A C84A C85A 103.2(15) . . ?
H84C C84A H84D 109.1 . . ?
C85A C84A H84C 111.1 . . ?
C85A C84A H84D 111.1 . . ?
C84A C85A H85C 111.1 . . ?
C84A C85A H85D 111.1 . . ?
C84A C85A C86A 103.4(15) . . ?
H85C C85A H85D 109.0 . . ?
C86A C85A H85C 111.1 . . ?
C86A C85A H85D 111.1 . . ?
C85A C86A H86C 110.1 . . ?
C85A C86A H86D 110.1 . . ?
H86C C86A H86D 108.4 . . ?
O8A C86A C85A 108.0(14) . . ?
O8A C86A H86C 110.1 . . ?
O8A C86A H86D 110.1 . . ?
C86A O8A C83A 110.9(14) . . ?
H87C C87A H87D 108.5 . . ?
C88A C87A H87C 110.3 . . ?
C88A C87A H87D 110.3 . . ?
O9A C87A H87C 110.3 . . ?
O9A C87A H87D 110.3 . . ?
O9A C87A C88A 107.2(14) . . ?
C87A C88A H88C 110.8 . . ?
C87A C88A H88D 110.8 . . ?
C87A C88A C89A 104.9(13) . . ?
H88C C88A H88D 108.8 . . ?
C89A C88A H88C 110.8 . . ?
C89A C88A H88D 110.8 . . ?
C88A C89A H89C 111.4 . . ?
C88A C89A H89D 111.4 . . ?
H89C C89A H89D 109.3 . . ?
C90A C89A C88A 101.9(16) . . ?
C90A C89A H89C 111.4 . . ?
C90A C89A H89D 111.4 . . ?
C89A C90A H90C 110.7 . . ?
C89A C90A H90D 110.7 . . ?
H90C C90A H90D 108.8 . . ?
O9A C90A C89A 105.2(18) . . ?
O9A C90A H90C 110.7 . . ?
O9A C90A H90D 110.7 . . ?
C90A O9A C87A 109.2(18) . . ?
C1 C2A H2AA 109.4 . . ?
C1 C2A H2AB 109.4 . . ?
C1 C2A C3A 111.0(9) . . ?
H2AA C2A H2AB 108.0 . . ?
C3A C2A H2AA 109.4 . . ?
C3A C2A H2AB 109.4 . . ?
C2A C3A H3A 110.0 . . ?
C6A C3A C2A 110.0(10) . . ?
C6A C3A H3A 110.0 . . ?
C9A C3A C2A 107.3(10) . . ?
C9A C3A H3A 110.0 . . ?
C9A C3A C6A 109.3(11) . . ?
C1 C4A H4AA 108.9 . . ?
C1 C4A H4AB 108.9 . . ?
C1 C4A C5A 113.2(9) . . ?
H4AA C4A H4AB 107.8 . . ?
C5A C4A H4AA 108.9 . . ?
C5A C4A H4AB 108.9 . . ?
C4A C5A H5A 110.5 . . ?
C6A C5A C4A 107.9(10) . . ?
C6A C5A H5A 110.5 . . ?
C6A C5A C10A 109.0(12) . . ?
C10A C5A C4A 108.5(10) . . ?
C10A C5A H5A 110.5 . . ?
C3A C6A H6AA 109.7 . . ?
C3A C6A H6AB 109.7 . . ?
C5A C6A C3A 109.9(10) . . ?
C5A C6A H6AA 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
C1 C7A H7AA 109.4 . . ?
C1 C7A H7AB 109.4 . . ?
C1 C7A C8A 111.2(8) . . ?
H7AA C7A H7AB 108.0 . . ?
C8A C7A H7AA 109.4 . . ?
C8A C7A H7AB 109.4 . . ?
C7A C8A H8A 109.5 . . ?
C9A C8A C7A 108.4(10) . . ?
C9A C8A H8A 109.5 . . ?
C9A C8A C10A 109.6(11) . . ?
C10A C8A C7A 110.1(10) . . ?
C10A C8A H8A 109.5 . . ?
C3A C9A H9AA 109.6 . . ?
C3A C9A H9AB 109.6 . . ?
C8A C9A C3A 110.3(10) . . ?
C8A C9A H9AA 109.6 . . ?
C8A C9A H9AB 109.6 . . ?
H9AA C9A H9AB 108.1 . . ?
C5A C10A H10C 109.4 . . ?
C5A C10A H10D 109.4 . . ?
C8A C10A C5A 111.2(10) . . ?
C8A C10A H10C 109.4 . . ?
C8A C10A H10D 109.4 . . ?
H10C C10A H10D 108.0 . . ?
C45 C46A H46C 109.3 . . ?
C45 C46A H46D 109.3 . . ?
C45 C46A C47A 111.5(8) . . ?
H46C C46A H46D 108.0 . . ?
C47A C46A H46C 109.3 . . ?
C47A C46A H46D 109.3 . . ?
C46A C47A H47A 110.7 . . ?
C50A C47A C46A 109.3(11) . . ?
C50A C47A H47A 110.7 . . ?
C53A C47A C46A 105.0(11) . . ?
C53A C47A H47A 110.7 . . ?
C53A C47A C50A 110.1(11) . . ?
C45 C48A H48C 109.0 . . ?
C45 C48A H48D 109.0 . . ?
C45 C48A C49A 113.1(9) . . ?
H48C C48A H48D 107.8 . . ?
C49A C48A H48C 109.0 . . ?
C49A C48A H48D 109.0 . . ?
C48A C49A H49A 109.8 . . ?
C50A C49A C48A 108.0(12) . . ?
C50A C49A H49A 109.8 . . ?
C54A C49A C48A 109.2(12) . . ?
C54A C49A H49A 109.8 . . ?
C54A C49A C50A 110.1(11) . . ?
C47A C50A H50C 109.4 . . ?
C47A C50A H50D 109.4 . . ?
C49A C50A C47A 111.1(10) . . ?
C49A C50A H50C 109.4 . . ?
C49A C50A H50D 109.4 . . ?
H50C C50A H50D 108.0 . . ?
C45 C51A H51C 109.4 . . ?
C45 C51A H51D 109.4 . . ?
H51C C51A H51D 108.0 . . ?
C52A C51A C45 111.2(8) . . ?
C52A C51A H51C 109.4 . . ?
C52A C51A H51D 109.4 . . ?
C51A C52A H52A 109.8 . . ?
C53A C52A C51A 107.8(10) . . ?
C53A C52A H52A 109.8 . . ?
C54A C52A C51A 110.4(10) . . ?
C54A C52A H52A 109.8 . . ?
C54A C52A C53A 109.1(10) . . ?
C47A C53A H53C 109.6 . . ?
C47A C53A H53D 109.6 . . ?
C52A C53A C47A 110.1(9) . . ?
C52A C53A H53C 109.6 . . ?
C52A C53A H53D 109.6 . . ?
H53C C53A H53D 108.1 . . ?
C49A C54A C52A 111.6(10) . . ?
C49A C54A H54C 109.3 . . ?
C49A C54A H54D 109.3 . . ?
C52A C54A H54C 109.3 . . ?
C52A C54A H54D 109.3 . . ?
H54C C54A H54D 108.0 . . ?
C56A C55A P3 118.2(14) . . ?
C60A C55A P3 121.1(16) . . ?
C60A C55A C56A 116.8(14) . . ?
C55A C56A H56A 119.1 . . ?
C57A C56A C55A 121.9(15) . . ?
C57A C56A H56A 119.1 . . ?
C56A C57A H57A 120.3 . . ?
C58A C57A C56A 119.4(17) . . ?
C58A C57A H57A 120.3 . . ?
C57A C58A H58A 120.4 . . ?
C57A C58A C59A 119.3(16) . . ?
C59A C58A H58A 120.4 . . ?
C58A C59A H59A 119.8 . . ?
C58A C59A C60A 120.4(15) . . ?
C60A C59A H59A 119.8 . . ?
C55A C60A C59A 119.8(14) . . ?
C55A C60A H60A 120.1 . . ?
C59A C60A H60A 120.1 . . ?
C62A C61A P3 125.3(13) . . ?
C66A C61A P3 116.6(12) . . ?
C66A C61A C62A 118.1(12) . . ?
C61A C62A H62A 120.3 . . ?
C61A C62A C63A 119.4(15) . . ?
C63A C62A H62A 120.3 . . ?
C62A C63A H63A 119.8 . . ?
C64A C63A C62A 120.4(15) . . ?
C64A C63A H63A 119.8 . . ?
C63A C64A H64A 119.8 . . ?
C63A C64A C65A 120.5(16) . . ?
C65A C64A H64A 119.8 . . ?
C64A C65A H65A 119.8 . . ?
C66A C65A C64A 120.5(16) . . ?
C66A C65A H65A 119.8 . . ?
C61A C66A H66A 119.4 . . ?
C65A C66A C61A 121.2(15) . . ?
C65A C66A H66A 119.4 . . ?
H67C C67A H67D 108.2 . . ?
C68A C67A H67C 109.8 . . ?
C68A C67A H67D 109.8 . . ?
O1A C67A H67C 109.8 . . ?
O1A C67A H67D 109.8 . . ?
O1A C67A C68A 109.5(10) . . ?
C67A C68A H68C 109.8 . . ?
C67A C68A H68D 109.8 . . ?
H68C C68A H68D 108.3 . . ?
O2A C68A C67A 109.2(10) . . ?
O2A C68A H68C 109.8 . . ?
O2A C68A H68D 109.8 . . ?
H69C C69A H69D 108.4 . . ?
C70A C69A H69C 110.1 . . ?
C70A C69A H69D 110.1 . . ?
O2A C69A H69C 110.1 . . ?
O2A C69A H69D 110.1 . . ?
O2A C69A C70A 108.2(9) . . ?
C69A C70A H70C 110.0 . . ?
C69A C70A H70D 110.0 . . ?
H70C C70A H70D 108.3 . . ?
O3A C70A C69A 108.6(9) . . ?
O3A C70A H70C 110.0 . . ?
O3A C70A H70D 110.0 . . ?
H71C C71A H71D 108.4 . . ?
C72A C71A H71C 110.1 . . ?
C72A C71A H71D 110.1 . . ?
O3A C71A H71C 110.1 . . ?
O3A C71A H71D 110.1 . . ?
O3A C71A C72A 108.1(9) . . ?
C71A C72A H72C 109.9 . . ?
C71A C72A H72D 109.9 . . ?
H72C C72A H72D 108.3 . . ?
O4A C72A C71A 108.8(9) . . ?
O4A C72A H72C 109.9 . . ?
O4A C72A H72D 109.9 . . ?
H73C C73A H73D 108.3 . . ?
C74A C73A H73C 110.0 . . ?
C74A C73A H73D 110.0 . . ?
O4A C73A H73C 110.0 . . ?
O4A C73A H73D 110.0 . . ?
O4A C73A C74A 108.7(10) . . ?
C73A C74A H74C 110.0 . . ?
C73A C74A H74D 110.0 . . ?
H74C C74A H74D 108.4 . . ?
O5A C74A C73A 108.5(9) . . ?
O5A C74A H74C 110.0 . . ?
O5A C74A H74D 110.0 . . ?
H75C C75A H75D 108.3 . . ?
C76A C75A H75C 109.9 . . ?
C76A C75A H75D 109.9 . . ?
O5A C75A H75C 109.9 . . ?
O5A C75A H75D 109.9 . . ?
O5A C75A C76A 108.7(9) . . ?
C75A C76A H76C 109.5 . . ?
C75A C76A H76D 109.5 . . ?
H76C C76A H76D 108.1 . . ?
O6A C76A C75A 110.7(10) . . ?
O6A C76A H76C 109.5 . . ?
O6A C76A H76D 109.5 . . ?
H77C C77A H77D 108.2 . . ?
C78A C77A H77C 109.8 . . ?
C78A C77A H77D 109.8 . . ?
O6A C77A H77C 109.8 . . ?
O6A C77A H77D 109.8 . . ?
O6A C77A C78A 109.5(10) . . ?
C77A C78A H78C 109.6 . . ?
C77A C78A H78D 109.6 . . ?
H78C C78A H78D 108.2 . . ?
O1A C78A C77A 110.1(10) . . ?
O1A C78A H78C 109.6 . . ?
O1A C78A H78D 109.6 . . ?
C67A O1A K1 117.7(7) . . ?
C78A O1A K1 118.7(7) . . ?
C78A O1A C67A 114.7(10) . . ?
C68A O2A K1 110.9(7) . . ?
C68A O2A C69A 109.9(10) . . ?
C69A O2A K1 112.1(7) . . ?
C70A O3A K1 116.9(7) . . ?
C71A O3A K1 117.0(6) . . ?
C71A O3A C70A 115.9(9) . . ?
C72A O4A K1 108.4(6) . . ?
C72A O4A C73A 113.8(10) . . ?
C73A O4A K1 107.7(7) . . ?
C74A O5A K1 119.8(7) . . ?
C75A O5A K1 116.9(7) . . ?
C75A O5A C74A 116.6(9) . . ?
C76A O6A K1 110.4(7) . . ?
C76A O6A C77A 113.2(9) . . ?
C77A O6A K1 109.7(7) . . ?

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
C1 C2 C3 C6 -56.6(11) . . . . ?
C1 C2 C3 C9 63.4(13) . . . . ?
C1 C4 C5 C6 62.4(12) . . . . ?
C1 C4 C5 C10 -54.9(13) . . . . ?
C1 C7 C8 C9 -61.5(12) . . . . ?
C1 C7 C8 C10 58.5(11) . . . . ?
C1 N1 P1 C11 44.8(6) . . . . ?
C1 N1 P1 C17 -66.3(6) . . . . ?
C1 N1 P1 Co1 173.2(5) . . . . ?
C1 N1 P1 Co2 -177.2(7) . . . . ?
C1 C2A C3A C6A -57.8(13) . . . . ?
C1 C2A C3A C9A 61.0(15) . . . . ?
C1 C4A C5A C6A 61.1(14) . . . . ?
C1 C4A C5A C10A -56.8(15) . . . . ?
C1 C7A C8A C9A -61.4(14) . . . . ?
C1 C7A C8A C10A 58.5(13) . . . . ?
C2 C1 C4 C5 -60.1(10) . . . . ?
C2 C1 C7 C8 60.9(11) . . . . ?
C2 C1 N1 Co2 -23.1(9) . . . . ?
C2 C1 N1 P1 153.2(7) . . . . ?
C2 C3 C6 C5 59.5(11) . . . . ?
C2 C3 C9 C8 -60.3(13) . . . . ?
C4 C1 C2 C3 55.8(10) . . . . ?
C4 C1 C7 C8 -55.8(11) . . . . ?
C4 C1 N1 Co2 94.4(8) . . . . ?
C4 C1 N1 P1 -89.3(8) . . . . ?
C4 C5 C6 C3 -60.6(11) . . . . ?
C4 C5 C10 C8 58.5(13) . . . . ?
C6 C3 C9 C8 59.7(11) . . . . ?
C6 C5 C10 C8 -57.5(11) . . . . ?
C7 C1 C2 C3 -62.3(10) . . . . ?
C7 C1 C4 C5 54.4(11) . . . . ?
C7 C1 N1 Co2 -136.9(7) . . . . ?
C7 C1 N1 P1 39.4(10) . . . . ?
C7 C8 C9 C3 59.6(12) . . . . ?
C7 C8 C10 C5 -60.5(11) . . . . ?
C9 C3 C6 C5 -59.0(10) . . . . ?
C9 C8 C10 C5 59.4(11) . . . . ?
C10 C5 C6 C3 56.6(10) . . . . ?
C10 C8 C9 C3 -59.4(11) . . . . ?
C11 C12 C13 C14 -0.4(16) . . . . ?
C12 C11 C16 C15 -0.7(12) . . . . ?
C12 C11 P1 C17 52.7(7) . . . . ?
C12 C11 P1 Co1 168.7(6) . . . . ?
C12 C11 P1 Co2 -115.9(7) . . . . ?
C12 C11 P1 N1 -63.8(7) . . . . ?
C12 C13 C14 C15 0.9(16) . . . . ?
C13 C14 C15 C16 -1.2(15) . . . . ?
C14 C15 C16 C11 1.1(14) . . . . ?
C16 C11 C12 C13 0.3(13) . . . . ?
C16 C11 P1 C17 -123.3(5) . . . . ?
C16 C11 P1 Co1 -7.2(6) . . . . ?
C16 C11 P1 Co2 68.2(6) . . . . ?
C16 C11 P1 N1 120.2(5) . . . . ?
C17 C18 C19 C20 2.3(12) . . . . ?
C18 C17 C22 C21 3.2(10) . . . . ?
C18 C17 P1 C11 -154.0(5) . . . . ?
C18 C17 P1 Co1 88.9(5) . . . . ?
C18 C17 P1 Co2 18.2(5) . . . . ?
C18 C17 P1 N1 -31.3(5) . . . . ?
C18 C19 C20 C21 -0.7(13) . . . . ?
C19 C20 C21 C22 0.4(13) . . . . ?
C20 C21 C22 C17 -1.7(12) . . . . ?
C22 C17 C18 C19 -3.5(10) . . . . ?
C22 C17 P1 C11 35.3(5) . . . . ?
C22 C17 P1 Co1 -81.8(5) . . . . ?
C22 C17 P1 Co2 -152.5(4) . . . . ?
C22 C17 P1 N1 158.0(5) . . . . ?
C23 C24 C25 C28 61.8(7) . . . . ?
C23 C24 C25 C31 -57.6(7) . . . . ?
C23 C26 C27 C28 -59.8(8) . . . . ?
C23 C26 C27 C32 60.2(8) . . . . ?
C23 C29 C30 C31 57.2(7) . . . . ?
C23 C29 C30 C32 -62.6(7) . . . . ?
C23 N2 P2 C33 51.7(5) . . . . ?
C23 N2 P2 C39 -59.7(5) . . . . ?
C23 N2 P2 Co1 -179.7(4) . . . . ?
C23 N2 P2 Co2 -172.7(6) . . . . ?
C24 C23 C26 C27 58.4(8) . . . . ?
C24 C23 C29 C30 -54.1(6) . . . . ?
C24 C23 N2 Co2 95.6(5) . . . . ?
C24 C23 N2 P2 -93.7(5) . . . . ?
C24 C25 C28 C27 -60.2(8) . . . . ?
C24 C25 C28 K1 177.0(12) . . . 1_655 ?
C24 C25 C31 C30 59.8(7) . . . . ?
C26 C23 C24 C25 -59.3(6) . . . . ?
C26 C23 C29 C30 60.6(6) . . . . ?
C26 C23 N2 Co2 -20.8(6) . . . . ?
C26 C23 N2 P2 149.9(5) . . . . ?
C26 C27 C28 C25 58.8(8) . . . . ?
C26 C27 C28 K1 -140.6(5) . . . 1_655 ?
C26 C27 C32 C30 -58.8(8) . . . . ?
C28 C25 C31 C30 -60.0(7) . . . . ?
C28 C27 C32 C30 61.1(7) . . . . ?
C29 C23 C24 C25 54.7(6) . . . . ?
C29 C23 C26 C27 -58.9(7) . . . . ?
C29 C23 N2 Co2 -138.8(4) . . . . ?
C29 C23 N2 P2 31.9(7) . . . . ?
C29 C30 C31 C25 -59.9(7) . . . . ?
C29 C30 C32 C27 60.5(8) . . . . ?
C31 C25 C28 C27 59.8(7) . . . . ?
C31 C25 C28 K1 -62.9(15) . . . 1_655 ?
C31 C30 C32 C27 -60.5(7) . . . . ?
C32 C27 C28 C25 -61.2(8) . . . . ?
C32 C27 C28 K1 99.4(5) . . . 1_655 ?
C32 C30 C31 C25 59.9(7) . . . . ?
C33 C34 C35 C36 0.7(11) . . . . ?
C34 C33 C38 C37 0.5(10) . . . . ?
C34 C33 P2 C39 81.9(6) . . . . ?
C34 C33 P2 Co1 -163.0(5) . . . . ?
C34 C33 P2 Co2 -87.0(6) . . . . ?
C34 C33 P2 N2 -36.1(6) . . . . ?
C34 C35 C36 C37 1.1(11) . . . . ?
C35 C36 C37 C38 -2.1(12) . . . . ?
C36 C37 C38 C33 1.3(12) . . . . ?
C38 C33 C34 C35 -1.5(10) . . . . ?
C38 C33 P2 C39 -98.1(5) . . . . ?
C38 C33 P2 Co1 17.0(5) . . . . ?
C38 C33 P2 Co2 93.0(5) . . . . ?
C38 C33 P2 N2 143.9(5) . . . . ?
C39 C40 C41 C42 -0.2(10) . . . . ?
C40 C39 C44 C43 -2.0(9) . . . . ?
C40 C39 P2 C33 29.2(5) . . . . ?
C40 C39 P2 Co1 -88.7(5) . . . . ?
C40 C39 P2 Co2 -159.1(4) . . . . ?
C40 C39 P2 N2 151.1(5) . . . . ?
C40 C41 C42 C43 1.5(11) . . . . ?
C41 C42 C43 C44 -3.2(12) . . . . ?
C42 C43 C44 C39 3.4(11) . . . . ?
C44 C39 C40 C41 0.4(9) . . . . ?
C44 C39 P2 C33 -159.2(5) . . . . ?
C44 C39 P2 Co1 82.9(4) . . . . ?
C44 C39 P2 Co2 12.5(5) . . . . ?
C44 C39 P2 N2 -37.3(5) . . . . ?
C45 C46 C47 C50 55.0(15) . . . . ?
C45 C46 C47 C53 -62.2(14) . . . . ?
C45 C48 C49 C50 -62.6(15) . . . . ?
C45 C48 C49 C54 57.7(16) . . . . ?
C45 C51 C52 C53 57.5(13) . . . . ?
C45 C51 C52 C54 -61.6(13) . . . . ?
C45 N3 P3 Co1 170.8(4) . . . . ?
C45 N3 P3 Co2 -176.4(6) . . . . ?
C45 N3 P3 C55 -70.2(6) . . . . ?
C45 N3 P3 C61 41.8(6) . . . . ?
C45 N3 P3 C55A -71.3(15) . . . . ?
C45 N3 P3 C61A 34.8(10) . . . . ?
C45 C46A C47A C50A 55.0(15) . . . . ?
C45 C46A C47A C53A -63.1(14) . . . . ?
C45 C48A C49A C50A -61.5(15) . . . . ?
C45 C48A C49A C54A 58.2(16) . . . . ?
C45 C51A C52A C53A 62.6(13) . . . . ?
C45 C51A C52A C54A -56.5(14) . . . . ?
C46 C45 C48 C49 60.0(13) . . . . ?
C46 C45 C51 C52 -56.9(12) . . . . ?
C46 C45 N3 Co2 -17.1(10) . . . . ?
C46 C45 N3 P3 158.1(8) . . . . ?
C46 C47 C50 C49 -58.0(14) . . . . ?
C46 C47 C53 C52 62.5(13) . . . . ?
C48 C45 C46 C47 -55.6(13) . . . . ?
C48 C45 C51 C52 60.3(12) . . . . ?
C48 C45 N3 Co2 -138.6(9) . . . . ?
C48 C45 N3 P3 36.5(10) . . . . ?
C48 C49 C50 C47 60.9(14) . . . . ?
C48 C49 C54 C52 -58.1(15) . . . . ?
C50 C47 C53 C52 -54.7(13) . . . . ?
C50 C49 C54 C52 60.7(13) . . . . ?
C51 C45 C46 C47 60.8(13) . . . . ?
C51 C45 C48 C49 -57.6(13) . . . . ?
C51 C45 N3 Co2 102.4(8) . . . . ?
C51 C45 N3 P3 -82.4(9) . . . . ?
C51 C52 C53 C47 -62.6(13) . . . . ?
C51 C52 C54 C49 60.5(13) . . . . ?
C53 C47 C50 C49 55.9(13) . . . . ?
C53 C52 C54 C49 -58.9(12) . . . . ?
C54 C49 C50 C47 -59.2(13) . . . . ?
C54 C52 C53 C47 55.9(12) . . . . ?
Co1 P3 C55 C56 89.5(8) . . . . ?
Co1 P3 C55 C60 -81.9(7) . . . . ?
Co1 P3 C61 C62 153.9(7) . . . . ?
Co1 P3 C61 C66 -23.9(7) . . . . ?
Co1 P3 C55A C56A 94(6) . . . . ?
Co1 P3 C55A C60A -63(4) . . . . ?
Co1 P3 C61A C62A 130.8(19) . . . . ?
Co1 P3 C61A C66A -49.2(19) . . . . ?
Co2 N1 P1 C11 -138.0(2) . . . . ?
Co2 N1 P1 C17 110.9(2) . . . . ?
Co2 N1 P1 Co1 -9.7(2) . . . . ?
Co2 N2 P2 C33 -135.5(2) . . . . ?
Co2 N2 P2 C39 113.0(2) . . . . ?
Co2 N2 P2 Co1 -7.0(2) . . . . ?
Co2 N3 P3 Co1 -12.8(2) . . . . ?
Co2 N3 P3 C55 106.2(3) . . . . ?
Co2 N3 P3 C61 -141.8(3) . . . . ?
Co2 N3 P3 C55A 105.1(15) . . . . ?
Co2 N3 P3 C61A -148.8(8) . . . . ?
Co2 P3 C55 C56 19.8(9) . . . . ?
Co2 P3 C55 C60 -151.7(6) . . . . ?
Co2 P3 C61 C62 -128.4(7) . . . . ?
Co2 P3 C61 C66 53.8(9) . . . . ?
Co2 P3 C55A C56A 24(6) . . . . ?
Co2 P3 C55A C60A -133(4) . . . . ?
Co2 P3 C61A C62A -138(2) . . . . ?
Co2 P3 C61A C66A 42(2) . . . . ?
C67 C68 O2 K1 -62.4(15) . . . . ?
C67 C68 O2 C69 172.6(14) . . . . ?
C68 C67 O1 K1 -30(2) . . . . ?
C68 C67 O1 C78 -178.2(18) . . . . ?
C69 C70 O3 K1 46.0(17) . . . . ?
C69 C70 O3 C71 -169.5(16) . . . . ?
C70 C69 O2 K1 46.8(18) . . . . ?
C70 C69 O2 C68 168.1(16) . . . . ?
C71 C72 O4 K1 -62.7(14) . . . . ?
C71 C72 O4 C73 177.9(14) . . . . ?
C72 C71 O3 K1 -33.6(19) . . . . ?
C72 C71 O3 C70 -178.1(16) . . . . ?
C73 C74 O5 K1 36(2) . . . . ?
C73 C74 O5 C75 -174.7(18) . . . . ?
C74 C73 O4 K1 60.8(15) . . . . ?
C74 C73 O4 C72 179.4(14) . . . . ?
C75 C76 O6 K1 -56.0(16) . . . . ?
C75 C76 O6 C77 -179.9(15) . . . . ?
C76 C75 O5 K1 -44.5(19) . . . . ?
C76 C75 O5 C74 165.3(18) . . . . ?
C77 C78 O1 K1 39(2) . . . . ?
C77 C78 O1 C67 -172.8(18) . . . . ?
C78 C77 O6 K1 56.4(17) . . . . ?
C78 C77 O6 C76 -179.9(16) . . . . ?
O1 C67 C68 O2 63(2) . . . . ?
O2 C69 C70 O3 -61.5(19) . . . . ?
O3 C71 C72 O4 66.7(18) . . . . ?
O4 C73 C74 O5 -65.3(19) . . . . ?
O5 C75 C76 O6 68.4(19) . . . . ?
O6 C77 C78 O1 -65(2) . . . . ?
N1 C1 C2 C3 176.9(8) . . . . ?
N1 C1 C4 C5 -174.7(8) . . . . ?
N1 C1 C7 C8 173.9(8) . . . . ?
N1 C1 C2A C3A 171.6(9) . . . . ?
N1 C1 C4A C5A -179.4(10) . . . . ?
N1 C1 C7A C8A -173.6(9) . . . . ?
N2 C23 C24 C25 -177.2(5) . . . . ?
N2 C23 C26 C27 177.3(6) . . . . ?
N2 C23 C29 C30 -179.6(5) . . . . ?
N3 C45 C46 C47 -179.9(9) . . . . ?
N3 C45 C48 C49 -177.4(10) . . . . ?
N3 C45 C51 C52 -177.1(9) . . . . ?
N3 C45 C46A C47A -179.3(10) . . . . ?
N3 C45 C48A C49A 176.8(10) . . . . ?
N3 C45 C51A C52A -175.5(9) . . . . ?
N3 P3 C55 C56 -30.0(9) . . . . ?
N3 P3 C55 C60 158.6(6) . . . . ?
N3 P3 C61 C62 -79.1(8) . . . . ?
N3 P3 C61 C66 103.1(7) . . . . ?
N3 P3 C55A C56A -25(6) . . . . ?
N3 P3 C55A C60A 178(4) . . . . ?
N3 P3 C61A C62A -102.5(18) . . . . ?
N3 P3 C61A C66A 77.5(18) . . . . ?
P1 C11 C12 C13 -175.7(8) . . . . ?
P1 C11 C16 C15 175.7(7) . . . . ?
P1 C17 C18 C19 -174.6(6) . . . . ?
P1 C17 C22 C21 174.0(6) . . . . ?
P2 C33 C34 C35 178.5(5) . . . . ?
P2 C33 C38 C37 -179.5(6) . . . . ?
P2 C39 C40 C41 171.9(5) . . . . ?
P2 C39 C44 C43 -174.1(5) . . . . ?
P3 C55 C56 C57 -172.7(9) . . . . ?
P3 C55 C60 C59 171.2(6) . . . . ?
P3 C61 C62 C63 -176.6(8) . . . . ?
P3 C61 C66 C65 176.9(8) . . . . ?
P3 C55A C56A C57A -160(7) . . . . ?
P3 C55A C60A C59A 166(5) . . . . ?
P3 C61A C62A C63A 179.99(19) . . . . ?
P3 C61A C66A C65A -180.0(3) . . . . ?
C55 P3 C61 C62 39.6(9) . . . . ?
C55 P3 C61 C66 -138.2(7) . . . . ?
C55 C56 C57 C58 2.0(17) . . . . ?
C56 C55 C60 C59 -0.5(12) . . . . ?
C56 C57 C58 C59 -1.6(15) . . . . ?
C57 C58 C59 C60 0.2(14) . . . . ?
C58 C59 C60 C55 0.9(13) . . . . ?
C60 C55 C56 C57 -1.0(16) . . . . ?
C61 P3 C55 C56 -152.5(8) . . . . ?
C61 P3 C55 C60 36.1(8) . . . . ?
C61 C62 C63 C64 -1.9(17) . . . . ?
C62 C61 C66 C65 -1.1(14) . . . . ?
C62 C63 C64 C65 2.3(18) . . . . ?
C63 C64 C65 C66 -2.1(17) . . . . ?
C64 C65 C66 C61 1.5(16) . . . . ?
C66 C61 C62 C63 1.2(14) . . . . ?
C79 C80 C81 C82 -14(6) . . . . ?
C80 C79 O7 C82 -31(4) . . . . ?
C80 C81 C82 O7 -4(7) . . . . ?
C81 C82 O7 C79 22(6) . . . . ?
O7 C79 C80 C81 27(5) . . . . ?
C83 C84 C85 C86 11(7) . . . . ?
C84 C83 O8 C86 18(6) . . . . ?
C84 C85 C86 O8 -1(8) . . . . ?
C85 C86 O8 C83 -10(7) . . . . ?
O8 C83 C84 C85 -17(6) . . . . ?
C87 C88 C89 C90 17(6) . . . . ?
C88 C87 O9 C90 -15(7) . . . . ?
C88 C89 C90 O9 -27(5) . . . . ?
C89 C90 O9 C87 27(6) . . . . ?
O9 C87 C88 C89 -2(8) . . . . ?
C79A C80A C81A C82A -14(6) . . . . ?
C80A C79A O7A C82A -39(4) . . . . ?
C80A C81A C82A O7A -8(6) . . . . ?
C81A C82A O7A C79A 29(5) . . . . ?
O7A C79A C80A C81A 31(5) . . . . ?
C83A C84A C85A C86A 24(5) . . . . ?
C84A C83A O8A C86A 10(8) . . . . ?
C84A C85A C86A O8A -20(7) . . . . ?
C85A C86A O8A C83A 6(8) . . . . ?
O8A C83A C84A C85A -22(6) . . . . ?
C87A C88A C89A C90A 20(6) . . . . ?
C88A C87A O9A C90A -20(7) . . . . ?
C88A C89A C90A O9A -33(5) . . . . ?
C89A C90A O9A C87A 34(6) . . . . ?
O9A C87A C88A C89A -2(8) . . . . ?
C2A C1 N1 Co2 -13.5(11) . . . . ?
C2A C1 N1 P1 162.8(9) . . . . ?
C2A C1 C4A C5A -59.0(12) . . . . ?
C2A C1 C7A C8A 60.2(13) . . . . ?
C2A C3A C6A C5A 59.2(13) . . . . ?
C2A C3A C9A C8A -60.8(15) . . . . ?
C4A C1 N1 Co2 103.5(9) . . . . ?
C4A C1 N1 P1 -80.2(9) . . . . ?
C4A C1 C2A C3A 56.2(12) . . . . ?
C4A C1 C7A C8A -55.8(12) . . . . ?
C4A C5A C6A C3A -59.3(13) . . . . ?
C4A C5A C10A C8A 57.7(15) . . . . ?
C6A C3A C9A C8A 58.5(13) . . . . ?
C6A C5A C10A C8A -59.6(13) . . . . ?
C7A C1 N1 Co2 -136.5(9) . . . . ?
C7A C1 N1 P1 39.8(11) . . . . ?
C7A C1 C2A C3A -60.4(13) . . . . ?
C7A C1 C4A C5A 56.2(13) . . . . ?
C7A C8A C9A C3A 61.1(14) . . . . ?
C7A C8A C10A C5A -59.4(14) . . . . ?
C9A C3A C6A C5A -58.4(13) . . . . ?
C9A C8A C10A C5A 59.9(13) . . . . ?
C10A C5A C6A C3A 58.3(13) . . . . ?
C10A C8A C9A C3A -59.2(14) . . . . ?
C46A C45 N3 Co2 5.6(10) . . . . ?
C46A C45 N3 P3 -179.3(8) . . . . ?
C46A C45 C48A C49A 57.9(14) . . . . ?
C46A C45 C51A C52A -61.0(12) . . . . ?
C46A C47A C50A C49A -58.8(14) . . . . ?
C46A C47A C53A C52A 62.4(13) . . . . ?
C48A C45 N3 Co2 -114.8(9) . . . . ?
C48A C45 N3 P3 60.3(10) . . . . ?
C48A C45 C46A C47A -54.0(13) . . . . ?
C48A C45 C51A C52A 54.9(12) . . . . ?
C48A C49A C50A C47A 60.8(14) . . . . ?
C48A C49A C54A C52A -57.8(15) . . . . ?
C50A C47A C53A C52A -55.2(13) . . . . ?
C50A C49A C54A C52A 60.6(14) . . . . ?
C51A C45 N3 Co2 119.7(8) . . . . ?
C51A C45 N3 P3 -65.1(9) . . . . ?
C51A C45 C46A C47A 61.8(13) . . . . ?
C51A C45 C48A C49A -55.9(14) . . . . ?
C51A C52A C53A C47A -63.5(13) . . . . ?
C51A C52A C54A C49A 58.6(14) . . . . ?
C53A C47A C50A C49A 56.1(13) . . . . ?
C53A C52A C54A C49A -59.7(13) . . . . ?
C54A C49A C50A C47A -58.4(13) . . . . ?
C54A C52A C53A C47A 56.4(12) . . . . ?
C55A P3 C61A C62A 10(2) . . . . ?
C55A P3 C61A C66A -170(2) . . . . ?
C55A C56A C57A C58A -12(13) . . . . ?
C56A C55A C60A C59A 8(8) . . . . ?
C56A C57A C58A C59A 18(11) . . . . ?
C57A C58A C59A C60A -12(11) . . . . ?
C58A C59A C60A C55A -2(10) . . . . ?
C60A C55A C56A C57A -2(11) . . . . ?
C61A P3 C55A C56A -134(6) . . . . ?
C61A P3 C55A C60A 69(4) . . . . ?
C61A C62A C63A C64A 0.0(3) . . . . ?
C62A C61A C66A C65A 0.0(3) . . . . ?
C62A C63A C64A C65A 0.0(3) . . . . ?
C63A C64A C65A C66A 0.0(4) . . . . ?
C64A C65A C66A C61A 0.0(4) . . . . ?
C66A C61A C62A C63A 0.0(2) . . . . ?
C67A C68A O2A K1 -56.9(12) . . . . ?
C67A C68A O2A C69A 178.5(11) . . . . ?
C68A C67A O1A K1 -37.6(14) . . . . ?
C68A C67A O1A C78A 175.3(12) . . . . ?
C69A C70A O3A K1 42.9(12) . . . . ?
C69A C70A O3A C71A -172.7(11) . . . . ?
C70A C69A O2A K1 55.3(11) . . . . ?
C70A C69A O2A C68A 179.1(11) . . . . ?
C71A C72A O4A K1 -59.9(10) . . . . ?
C71A C72A O4A C73A -179.7(10) . . . . ?
C72A C71A O3A K1 -41.2(12) . . . . ?
C72A C71A O3A C70A 174.4(11) . . . . ?
C73A C74A O5A K1 33.9(15) . . . . ?
C73A C74A O5A C75A -175.6(12) . . . . ?
C74A C73A O4A K1 62.5(11) . . . . ?
C74A C73A O4A C72A -177.2(10) . . . . ?
C75A C76A O6A K1 -53.7(12) . . . . ?
C75A C76A O6A C77A -177.1(11) . . . . ?
C76A C75A O5A K1 -43.6(14) . . . . ?
C76A C75A O5A C74A 165.1(12) . . . . ?
C77A C78A O1A K1 35.2(15) . . . . ?
C77A C78A O1A C67A -178.1(12) . . . . ?
C78A C77A O6A K1 57.9(12) . . . . ?
C78A C77A O6A C76A -178.3(11) . . . . ?
O1A C67A C68A O2A 63.9(14) . . . . ?
O2A C69A C70A O3A -65.6(13) . . . . ?
O3A C71A C72A O4A 69.3(12) . . . . ?
O4A C73A C74A O5A -65.3(14) . . . . ?
O5A C75A C76A O6A 66.2(15) . . . . ?
O6A C77A C78A O1A -63.2(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.64(4)
2 0.157(8)
3 0.20(4)

####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 2057104'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2024-10-09 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_2                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: The missing FCF reflections below theta(min) were caused
 by the high beamstop theta(min) limit set.
;
# end Validation Reply Form
_audit_creation_date             2024-09-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C52 H66 Cl3 Co N2 O2 P2 Y), C4 H8 O'
_chemical_formula_sum            'C108 H140 Cl6 Co2 N4 O5 P4 Y2'
_chemical_formula_weight         2206.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   21.2208(10)
_cell_length_b                   21.2208(10)
_cell_length_c                   20.8628(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8136.3(9)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9313
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.738
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3450
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            476259
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.754
_diffrn_reflns_theta_min         2.929
_diffrn_ambient_temperature      273(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9468
_reflns_number_total             12585
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         12585
_refine_ls_number_restraints     872
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.131
_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)+(0.0712P)²+9.4859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O3-C53 = O3-C56
 1.43 with sigma of 0.01
 O4-C57 = O4-C60
 1.43 with sigma of 0.01
 C58-C57 = C59-C58 = C60-C59
 1.54 with sigma of 0.01
 C54-C53 = C55-C54 = C56-C55
 1.54 with sigma of 0.01
 C60-C57
 2.336 with sigma of 0.02
 C57-C59 = C60-C58
 2.515 with sigma of 0.02
 O4-C58 = O4-C59
 2.426 with sigma of 0.02
 O3-C54 = O3-C55
 2.426 with sigma of 0.02
 C53-C55 = C56-C54
 2.515 with sigma of 0.02
 C53-C56
 2.336 with sigma of 0.02
3. Restrained planarity
 C22A, C20A, C19A, C17A, C21A, C18A, P1
 with sigma of 0.01
 C21, C19, C18, C22, C20, C17, P1
 with sigma of 0.01
 C20A, C18A, C17A, C21A, C19A, C22A, P1
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
P1 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim P2 \\sim Y1 \\sim C45 \\sim
C46 \\sim C47 \\sim C48 \\sim O1 \\sim C11A \\sim C12A \\sim C13A \\sim C14A
\\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A
\\sim C22A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C57 \\sim C58 \\sim C59 \\sim C60 \\sim O4: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O2 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C49A \\sim C50A \\sim C51A
\\sim C52A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Y1 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim O1 \\sim C45A \\sim C46A \\sim
C47A \\sim C48A \\sim O1A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C53 \\sim C54 \\sim C55 \\sim C56 \\sim O3: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(O4) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C54) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Same fragment restrains
{O2, C49A, C50A, C51A, C52A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{O2, C49, C50, C51, C52}
{P1, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A}
sigma for 1-2: 0.01, 1-3: 0.02
as in
{P1, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22}
{Y1, C45A, C46A, C47A, C48A, O1A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{Y1, C45, C46, C47, C48, O1}
6. Others
 Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=
 Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(O1A)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(O1)=FVAR(1)
 Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=
 Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(2)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=
 Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(2)
 Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(H22A)=1-FVAR(3)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=
 Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=FVAR(3)
 Fixed Sof: C53(0.33333) H53A(0.33333) H53B(0.33333) C54(0.33333)
 H54A(0.33333) H54B(0.33333) C55(0.33333) H55A(0.33333) H55B(0.33333)
 C56(0.33333) H56A(0.33333) H56B(0.33333) O3(0.33333) C57(0.16667)
 H57A(0.16667) H57B(0.16667) C58(0.16667) H58A(0.16667) H58B(0.16667)
 C59(0.16667) H59A(0.16667) H59B(0.16667) C60(0.16667) H60A(0.16667)
 H60B(0.16667) O4(0.16667)
 Fixed X: C59(-0.07199) C60(-0.03142)
7.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C25(H25), C27(H27), C30(H30)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,
 H10B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B),
 C31(H31A,H31B), C32(H32A,H32B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
  C52(H52A,H52B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
 C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C45A(H45C,
 H45D), C46A(H46C,H46D), C47A(H47C,H47D), C48A(H48C,H48D), C49A(H49C,H49D),
 C50A(H50C,H50D), C51A(H51C,H51D), C52A(H52C,H52D)
7.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
  C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C12A(H12A), C13A(H13A),
 C14A(H14A), C15A(H15A), C16A(H16A), C18A(H18A), C19A(H19A), C20A(H20A),
 C21A(H21A), C22A(H22A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.48121(19) 0.56743(19) 0.35448(18) 0.0461(8) Uani 1 1 d . . . . .
C2 C 0.4323(2) 0.6002(2) 0.3406(2) 0.0634(11) Uani 1 1 d . . . . .
H2A H 0.449591 0.630487 0.302631 0.076 Uiso 1 1 calc R U . . .
H2B H 0.382920 0.561407 0.332602 0.076 Uiso 1 1 calc R U . . .
C3 C 0.4329(3) 0.6457(3) 0.3976(3) 0.0756(14) Uani 1 1 d . . . . .
H3 H 0.401913 0.666613 0.388083 0.091 Uiso 1 1 calc R U . . .
C4 C 0.4526(3) 0.5203(2) 0.4142(2) 0.0613(10) Uani 1 1 d . . . . .
H4A H 0.482975 0.499388 0.423951 0.074 Uiso 1 1 calc R U . . .
H4B H 0.403535 0.480773 0.406403 0.074 Uiso 1 1 calc R U . . .
C5 C 0.4524(3) 0.5657(3) 0.4716(2) 0.0763(13) Uani 1 1 d . . . . .
H5 H 0.433723 0.534796 0.509796 0.092 Uiso 1 1 calc R U . . .
C6 C 0.4048(3) 0.5984(3) 0.4561(3) 0.0850(16) Uani 1 1 d . . . . .
H6A H 0.355177 0.559697 0.448686 0.102 Uiso 1 1 calc R U . . .
H6B H 0.404486 0.627073 0.492212 0.102 Uiso 1 1 calc R U . . .
C7 C 0.5589(2) 0.6294(2) 0.3675(2) 0.0586(10) Uani 1 1 d . . . . .
H7A H 0.577691 0.660303 0.329996 0.070 Uiso 1 1 calc R U . . .
H7B H 0.590294 0.609391 0.376534 0.070 Uiso 1 1 calc R U . . .
C8 C 0.5586(2) 0.6745(2) 0.4252(2) 0.0662(11) Uani 1 1 d . . . . .
H8 H 0.608286 0.714076 0.433496 0.079 Uiso 1 1 calc R U . . .
C9 C 0.5102(3) 0.7065(3) 0.4095(3) 0.0745(13) Uani 1 1 d . . . . .
H9A H 0.510815 0.736467 0.444947 0.089 Uiso 1 1 calc R U . . .
H9B H 0.528596 0.737092 0.371756 0.089 Uiso 1 1 calc R U . . .
C10 C 0.5306(3) 0.6261(3) 0.4831(2) 0.0781(14) Uani 1 1 d . . . . .
H10A H 0.532424 0.654599 0.520197 0.094 Uiso 1 1 calc R U . . .
H10B H 0.561052 0.605022 0.491692 0.094 Uiso 1 1 calc R U . . .
C23 C 0.26361(19) 0.20786(19) 0.15708(16) 0.0442(7) Uani 1 1 d . . . . .
C24 C 0.2691(2) 0.2231(2) 0.08457(17) 0.0527(9) Uani 1 1 d . . . . .
H24A H 0.319784 0.248387 0.071717 0.063 Uiso 1 1 calc R U . . .
H24B H 0.249014 0.254334 0.074993 0.063 Uiso 1 1 calc R U . . .
C25 C 0.2274(3) 0.1517(2) 0.0465(2) 0.0624(10) Uani 1 1 d . . . . .
H25 H 0.232075 0.162576 0.000547 0.075 Uiso 1 1 calc R U . . .
C26 C 0.1827(2) 0.1676(2) 0.1743(2) 0.0535(9) Uani 1 1 d . . . . .
H26A H 0.177380 0.157272 0.219915 0.064 Uiso 1 1 calc R U . . .
H26B H 0.162561 0.198881 0.165216 0.064 Uiso 1 1 calc R U . . .
C27 C 0.1397(2) 0.0966(2) 0.1374(2) 0.0631(11) Uani 1 1 d . . . . .
H27 H 0.088359 0.072475 0.149988 0.076 Uiso 1 1 calc R U . . .
C28 C 0.1469(2) 0.1137(3) 0.0655(2) 0.0662(11) Uani 1 1 d . . . . .
H28A H 0.119812 0.069004 0.041170 0.079 Uiso 1 1 calc R U . . .
H28B H 0.126958 0.144983 0.055827 0.079 Uiso 1 1 calc R U . . .
C29 C 0.2938(2) 0.1567(2) 0.17094(19) 0.0525(9) Uani 1 1 d . . . . .
H29A H 0.290171 0.146070 0.216447 0.063 Uiso 1 1 calc R U . . .
H29B H 0.344783 0.180432 0.158979 0.063 Uiso 1 1 calc R U . . .
C30 C 0.2509(3) 0.0853(2) 0.1329(2) 0.0651(11) Uani 1 1 d . . . . .
H30 H 0.270556 0.053229 0.142569 0.078 Uiso 1 1 calc R U . . .
C31 C 0.1710(3) 0.0477(2) 0.1526(3) 0.0730(13) Uani 1 1 d . . . . .
H31A H 0.143910 0.001985 0.129789 0.088 Uiso 1 1 calc R U . . .
H31B H 0.166610 0.037250 0.198217 0.088 Uiso 1 1 calc R U . . .
C32 C 0.2590(3) 0.1024(3) 0.0614(2) 0.0702(12) Uani 1 1 d . . . . .
H32A H 0.233369 0.057658 0.036905 0.084 Uiso 1 1 calc R U . . .
H32B H 0.309965 0.126606 0.049414 0.084 Uiso 1 1 calc R U . . .
C33 C 0.44605(19) 0.3304(2) 0.15077(18) 0.0482(8) Uani 1 1 d . . . . .
C34 C 0.4644(2) 0.3333(2) 0.0864(2) 0.0589(10) Uani 1 1 d . . . . .
H34 H 0.442946 0.348808 0.056013 0.071 Uiso 1 1 calc R U . . .
C35 C 0.5144(3) 0.3133(3) 0.0673(3) 0.0748(13) Uani 1 1 d . . . . .
H35 H 0.526195 0.315533 0.024093 0.090 Uiso 1 1 calc R U . . .
C36 C 0.5465(3) 0.2905(3) 0.1103(3) 0.0803(15) Uani 1 1 d . . . . .
H36 H 0.580027 0.277243 0.096673 0.096 Uiso 1 1 calc R U . . .
C37 C 0.5292(3) 0.2872(3) 0.1745(3) 0.0760(13) Uani 1 1 d . . . . .
H37 H 0.550684 0.271072 0.204292 0.091 Uiso 1 1 calc R U . . .
C38 C 0.4799(2) 0.3077(2) 0.1946(2) 0.0622(10) Uani 1 1 d . . . . .
H38 H 0.469304 0.306324 0.238020 0.075 Uiso 1 1 calc R U . . .
C39 C 0.3642(2) 0.4031(2) 0.11949(17) 0.0488(8) Uani 1 1 d . . . . .
C40 C 0.2957(3) 0.3940(3) 0.1079(2) 0.0637(11) Uani 1 1 d . . . . .
H40 H 0.255217 0.356782 0.128359 0.076 Uiso 1 1 calc R U . . .
C41 C 0.2870(3) 0.4404(3) 0.0659(3) 0.0839(15) Uani 1 1 d . . . . .
H41 H 0.240911 0.433600 0.057884 0.101 Uiso 1 1 calc R U . . .
C42 C 0.3472(4) 0.4963(3) 0.0362(3) 0.0945(18) Uani 1 1 d . . . . .
H42 H 0.341572 0.527351 0.008362 0.113 Uiso 1 1 calc R U . . .
C43 C 0.4147(3) 0.5062(3) 0.0475(3) 0.0821(15) Uani 1 1 d . . . . .
H43 H 0.454965 0.543692 0.027064 0.099 Uiso 1 1 calc R U . . .
C44 C 0.4238(3) 0.4605(2) 0.0893(2) 0.0619(10) Uani 1 1 d . . . . .
H44 H 0.470309 0.468415 0.097397 0.074 Uiso 1 1 calc R U . . .
Cl1 Cl 0.30361(5) 0.41620(5) 0.28793(5) 0.0531(2) Uani 1 1 d . . . . .
Cl2 Cl 0.40550(5) 0.33733(5) 0.34888(5) 0.0530(2) Uani 1 1 d . . . . .
Cl3 Cl 0.23310(8) 0.15096(6) 0.34446(6) 0.0792(4) Uani 1 1 d . . . . .
Co1 Co 0.41668(2) 0.42820(2) 0.26431(2) 0.04231(13) Uani 1 1 d . . . . .
N1 N 0.47900(16) 0.52381(16) 0.29932(15) 0.0489(7) Uani 1 1 d . . . . .
N2 N 0.30054(15) 0.27414(16) 0.19870(13) 0.0435(6) Uani 1 1 d . . . . .
O2 O 0.24344(17) 0.29491(17) 0.41376(13) 0.0610(7) Uani 1 1 d D U . . .
C49 C 0.2359(9) 0.3548(6) 0.4346(5) 0.080(3) Uani 0.502(13) 1 d D U P A 1
H49A H 0.274627 0.399444 0.416215 0.096 Uiso 0.502(13) 1 calc R U P A 1
H49B H 0.189888 0.348543 0.419283 0.096 Uiso 0.502(13) 1 calc R U P A 1
C50 C 0.2384(10) 0.3608(7) 0.5021(5) 0.084(3) Uani 0.502(13) 1 d D U P A 1
H50A H 0.198079 0.365679 0.518124 0.101 Uiso 0.502(13) 1 calc R U P A 1
H50B H 0.283678 0.402504 0.516083 0.101 Uiso 0.502(13) 1 calc R U P A 1
C51 C 0.2327(9) 0.2888(7) 0.5256(4) 0.084(3) Uani 0.502(13) 1 d D U P A 1
H51A H 0.267583 0.298334 0.559498 0.101 Uiso 0.502(13) 1 calc R U P A 1
H51B H 0.184200 0.256012 0.541820 0.101 Uiso 0.502(13) 1 calc R U P A 1
C52 C 0.2482(9) 0.2573(7) 0.4701(4) 0.076(3) Uani 0.502(13) 1 d D U P A 1
H52A H 0.296572 0.263408 0.473538 0.091 Uiso 0.502(13) 1 calc R U P A 1
H52B H 0.213228 0.205652 0.467202 0.091 Uiso 0.502(13) 1 calc R U P A 1
P1 P 0.53174(5) 0.50629(5) 0.25818(5) 0.0495(2) Uani 1 1 d D U . . .
C11 C 0.5737(10) 0.5617(10) 0.1876(7) 0.067(3) Uani 0.428(14) 1 d D U P B 1
C12 C 0.5596(10) 0.6159(9) 0.1706(7) 0.080(3) Uani 0.428(14) 1 d D U P B 1
H12 H 0.530003 0.626015 0.196422 0.096 Uiso 0.428(14) 1 calc R U P B 1
C13 C 0.5900(9) 0.6563(9) 0.1142(7) 0.088(3) Uani 0.428(14) 1 d D U P B 1
H13 H 0.579364 0.691808 0.101039 0.106 Uiso 0.428(14) 1 calc R U P B 1
C14 C 0.6365(9) 0.6411(11) 0.0788(7) 0.086(4) Uani 0.428(14) 1 d D U P B 1
H14 H 0.657761 0.667498 0.041682 0.103 Uiso 0.428(14) 1 calc R U P B 1
C15 C 0.6517(8) 0.5880(10) 0.0977(6) 0.086(3) Uani 0.428(14) 1 d D U P B 1
H15 H 0.683324 0.579292 0.073515 0.104 Uiso 0.428(14) 1 calc R U P B 1
C16 C 0.6209(9) 0.5483(10) 0.1513(7) 0.075(3) Uani 0.428(14) 1 d D U P B 1
H16 H 0.631195 0.512324 0.163795 0.091 Uiso 0.428(14) 1 calc R U P B 1
C17 C 0.6104(5) 0.5101(6) 0.2988(4) 0.059(3) Uani 0.428(14) 1 d D U P B 1
C18 C 0.6013(7) 0.4539(7) 0.3373(5) 0.067(3) Uani 0.428(14) 1 d D U P B 1
H18 H 0.555144 0.413613 0.342692 0.080 Uiso 0.428(14) 1 calc R U P B 1
C19 C 0.6603(7) 0.4564(7) 0.3685(6) 0.066(3) Uani 0.428(14) 1 d D U P B 1
H19 H 0.653936 0.418034 0.394405 0.080 Uiso 0.428(14) 1 calc R U P B 1
C20 C 0.7283(7) 0.5163(8) 0.3605(7) 0.067(3) Uani 0.428(14) 1 d D U P B 1
H20 H 0.767962 0.518235 0.381378 0.080 Uiso 0.428(14) 1 calc R U P B 1
C21 C 0.7385(6) 0.5730(8) 0.3224(9) 0.067(3) Uani 0.428(14) 1 d D U P B 1
H21 H 0.784921 0.613030 0.317638 0.081 Uiso 0.428(14) 1 calc R U P B 1
C22 C 0.6804(6) 0.5715(8) 0.2909(8) 0.065(3) Uani 0.428(14) 1 d D U P B 1
H22 H 0.687266 0.610160 0.265085 0.078 Uiso 0.428(14) 1 calc R U P B 1
P2 P 0.37679(5) 0.35035(5) 0.18291(4) 0.04189(19) Uani 1 1 d . . . . .
Y1 Y 0.27439(2) 0.28048(2) 0.30347(2) 0.04240(10) Uani 1 1 d D . . . .
C45 C 0.1161(6) 0.2819(8) 0.2629(7) 0.082(3) Uani 0.467(10) 1 d D U P C 1
H45A H 0.106901 0.266901 0.218409 0.098 Uiso 0.467(10) 1 calc R U P C 1
H45B H 0.147943 0.334267 0.264350 0.098 Uiso 0.467(10) 1 calc R U P C 1
C46 C 0.0471(6) 0.2616(8) 0.2959(9) 0.083(3) Uani 0.467(10) 1 d D U P C 1
H46A H 0.006807 0.242415 0.265845 0.100 Uiso 0.467(10) 1 calc R U P C 1
H46B H 0.049631 0.302880 0.318152 0.100 Uiso 0.467(10) 1 calc R U P C 1
C47 C 0.0393(6) 0.2036(8) 0.3426(8) 0.100(3) Uani 0.467(10) 1 d D U P C 1
H47A H 0.049732 0.223009 0.385799 0.120 Uiso 0.467(10) 1 calc R U P C 1
H47B H -0.009958 0.162609 0.341488 0.120 Uiso 0.467(10) 1 calc R U P C 1
C48 C 0.0915(5) 0.1802(7) 0.3233(8) 0.085(3) Uani 0.467(10) 1 d D U P C 1
H48A H 0.108501 0.164921 0.360060 0.102 Uiso 0.467(10) 1 calc R U P C 1
H48B H 0.070170 0.140898 0.292356 0.102 Uiso 0.467(10) 1 calc R U P C 1
O1 O 0.1499(3) 0.2463(7) 0.2949(8) 0.063(2) Uani 0.467(10) 1 d D U P C 1
C11A C 0.5709(7) 0.5722(7) 0.1933(5) 0.066(2) Uani 0.572(14) 1 d D U P B 2
C12A C 0.5488(8) 0.6229(7) 0.1845(6) 0.078(2) Uani 0.572(14) 1 d D U P B 2
H12A H 0.514843 0.622971 0.212652 0.093 Uiso 0.572(14) 1 calc R U P B 2
C13A C 0.5757(7) 0.6743(7) 0.1345(6) 0.092(3) Uani 0.572(14) 1 d D U P B 2
H13A H 0.562389 0.709791 0.131440 0.111 Uiso 0.572(14) 1 calc R U P B 2
C14A C 0.6228(7) 0.6710(8) 0.0897(5) 0.093(3) Uani 0.572(14) 1 d D U P B 2
H14A H 0.641722 0.704430 0.056254 0.112 Uiso 0.572(14) 1 calc R U P B 2
C15A C 0.6407(8) 0.6175(8) 0.0959(6) 0.091(3) Uani 0.572(14) 1 d D U P B 2
H15A H 0.669531 0.612921 0.064782 0.109 Uiso 0.572(14) 1 calc R U P B 2
C16A C 0.6172(7) 0.5707(7) 0.1467(5) 0.081(3) Uani 0.572(14) 1 d D U P B 2
H16A H 0.632592 0.536800 0.150292 0.097 Uiso 0.572(14) 1 calc R U P B 2
C17A C 0.6075(4) 0.5038(5) 0.2973(2) 0.0548(19) Uani 0.572(14) 1 d D U P B 2
C18A C 0.5958(5) 0.4396(5) 0.3245(4) 0.0619(19) Uani 0.572(14) 1 d D U P B 2
H18A H 0.549831 0.398480 0.322518 0.074 Uiso 0.572(14) 1 calc R U P B 2
C19A C 0.6520(5) 0.4360(6) 0.3546(5) 0.070(2) Uani 0.572(14) 1 d D U P B 2
H19A H 0.643356 0.392358 0.372806 0.084 Uiso 0.572(14) 1 calc R U P B 2
C20A C 0.7202(5) 0.4959(6) 0.3579(5) 0.069(2) Uani 0.572(14) 1 d D U P B 2
H20A H 0.757595 0.492923 0.378166 0.083 Uiso 0.572(14) 1 calc R U P B 2
C21A C 0.7331(5) 0.5603(7) 0.3313(6) 0.069(2) Uani 0.572(14) 1 d D U P B 2
H21A H 0.779461 0.600940 0.333709 0.083 Uiso 0.572(14) 1 calc R U P B 2
C22A C 0.6778(4) 0.5654(6) 0.3009(6) 0.065(2) Uani 0.572(14) 1 d D U P B 2
H22A H 0.686994 0.609276 0.282850 0.078 Uiso 0.572(14) 1 calc R U P B 2
C53 C 0.310(2) 0.676(3) 0.1096(19) 0.261(11) Uani 0.3333 1 d D U P D -1
H53A H 0.311043 0.721875 0.109686 0.313 Uiso 0.3333 1 calc R U P D -1
H53B H 0.287152 0.650172 0.070412 0.313 Uiso 0.3333 1 calc R U P D -1
C54 C 0.390(3) 0.690(3) 0.113(2) 0.262(11) Uani 0.3333 1 d D U P D -1
H54A H 0.396815 0.660433 0.081076 0.314 Uiso 0.3333 1 calc R U P D -1
H54B H 0.424369 0.740683 0.104722 0.314 Uiso 0.3333 1 calc R U P D -1
C55 C 0.3980(18) 0.668(3) 0.181(2) 0.259(11) Uani 0.3333 1 d D U P D -1
H55A H 0.425730 0.710352 0.207991 0.311 Uiso 0.3333 1 calc R U P D -1
H55B H 0.421943 0.639033 0.180915 0.311 Uiso 0.3333 1 calc R U P D -1
C56 C 0.318(2) 0.622(2) 0.2057(14) 0.255(11) Uani 0.3333 1 d D U P D -1
H56A H 0.303999 0.570885 0.206173 0.307 Uiso 0.3333 1 calc R U P D -1
H56B H 0.314922 0.636514 0.249032 0.307 Uiso 0.3333 1 calc R U P D -1
O3 O 0.2706(17) 0.633(2) 0.1642(19) 0.263(10) Uani 0.3333 1 d D U P D -1
C57 C 0.029(4) 0.066(4) 0.467(5) 0.271(18) Uani 0.1667 1 d D U P E -1
H57A H 0.030264 0.106704 0.445295 0.325 Uiso 0.1667 1 calc R U P E -1
H57B H 0.075760 0.082959 0.488284 0.325 Uiso 0.1667 1 calc R U P E -1
C58 C -0.033(5) 0.034(5) 0.518(5) 0.270(18) Uani 0.1667 1 d D U P E -1
H58A H -0.066189 0.052342 0.510536 0.324 Uiso 0.1667 1 calc R U P E -1
H58B H -0.013468 0.046837 0.560672 0.324 Uiso 0.1667 1 calc R U P E -1
C59 C -0.071990 -0.049(5) 0.507(3) 0.271(18) Uani 0.1667 1 d D U P E -1
H59A H -0.068647 -0.073759 0.545437 0.326 Uiso 0.1667 1 calc R U P E -1
H59B H -0.122921 -0.068573 0.496933 0.326 Uiso 0.1667 1 calc R U P E -1
C60 C -0.031420 -0.060(4) 0.450(4) 0.272(18) Uani 0.1667 1 d D U P E -1
H60A H -0.003285 -0.082142 0.465553 0.327 Uiso 0.1667 1 calc R U P E -1
H60B H -0.066100 -0.092734 0.418872 0.327 Uiso 0.1667 1 calc R U P E -1
O4 O 0.016(4) 0.009(5) 0.422(2) 0.272(18) Uani 0.1667 1 d D U P E -1
C45A C 0.1376(5) 0.3104(7) 0.2511(6) 0.079(2) Uani 0.533(10) 1 d D U P C 2
H45C H 0.149773 0.308865 0.206549 0.095 Uiso 0.533(10) 1 calc R U P C 2
H45D H 0.165349 0.360333 0.265884 0.095 Uiso 0.533(10) 1 calc R U P C 2
C46A C 0.0597(5) 0.2842(6) 0.2572(7) 0.092(3) Uani 0.533(10) 1 d D U P C 2
H46C H 0.033085 0.255380 0.220345 0.111 Uiso 0.533(10) 1 calc R U P C 2
H46D H 0.050513 0.324396 0.262076 0.111 Uiso 0.533(10) 1 calc R U P C 2
C47A C 0.0392(6) 0.2382(8) 0.3174(7) 0.087(3) Uani 0.533(10) 1 d D U P C 2
H47C H 0.046392 0.267694 0.355155 0.105 Uiso 0.533(10) 1 calc R U P C 2
H47D H -0.011206 0.199620 0.315742 0.105 Uiso 0.533(10) 1 calc R U P C 2
C48A C 0.0888(5) 0.2078(7) 0.3180(7) 0.089(3) Uani 0.533(10) 1 d D U P C 2
H48C H 0.097261 0.197692 0.361520 0.107 Uiso 0.533(10) 1 calc R U P C 2
H48D H 0.068681 0.163335 0.293149 0.107 Uiso 0.533(10) 1 calc R U P C 2
O1A O 0.1554(3) 0.2643(7) 0.2894(8) 0.066(2) Uani 0.533(10) 1 d D U P C 2
C49A C 0.2068(8) 0.3330(8) 0.4349(4) 0.073(2) Uani 0.498(13) 1 d D U P A 2
H49C H 0.233379 0.382988 0.420089 0.087 Uiso 0.498(13) 1 calc R U P A 2
H49D H 0.158362 0.310233 0.416568 0.087 Uiso 0.498(13) 1 calc R U P A 2
C50A C 0.2018(8) 0.3320(9) 0.5027(4) 0.077(2) Uani 0.498(13) 1 d D U P A 2
H50C H 0.155238 0.292517 0.517154 0.092 Uiso 0.498(13) 1 calc R U P A 2
H50D H 0.208137 0.377629 0.518880 0.092 Uiso 0.498(13) 1 calc R U P A 2
C51A C 0.2650(7) 0.3202(9) 0.5245(4) 0.080(3) Uani 0.498(13) 1 d D U P A 2
H51C H 0.309448 0.366310 0.530603 0.096 Uiso 0.498(13) 1 calc R U P A 2
H51D H 0.252962 0.292618 0.564105 0.096 Uiso 0.498(13) 1 calc R U P A 2
C52A C 0.2723(8) 0.2791(8) 0.4712(4) 0.073(3) Uani 0.498(13) 1 d D U P A 2
H52C H 0.323006 0.293459 0.464982 0.088 Uiso 0.498(13) 1 calc R U P A 2
H52D H 0.245284 0.227355 0.480404 0.088 Uiso 0.498(13) 1 calc R U P A 2


_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
C1 C2 1.538(5) . ?
C1 C4 1.521(6) . ?
C1 C7 1.534(5) . ?
C1 N1 1.463(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.527(7) . ?
C3 H3 0.9800 . ?
C3 C6 1.504(8) . ?
C3 C9 1.517(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.539(6) . ?
C5 H5 0.9800 . ?
C5 C6 1.519(8) . ?
C5 C10 1.526(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.541(6) . ?
C8 H8 0.9800 . ?
C8 C9 1.523(6) . ?
C8 C10 1.502(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C23 C24 1.539(5) . ?
C23 C26 1.530(5) . ?
C23 C29 1.539(5) . ?
C23 N2 1.498(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.540(5) . ?
C25 H25 0.9800 . ?
C25 C28 1.532(6) . ?
C25 C32 1.530(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.525(5) . ?
C27 H27 0.9800 . ?
C27 C28 1.534(7) . ?
C27 C31 1.518(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.541(5) . ?
C30 H30 0.9800 . ?
C30 C31 1.526(7) . ?
C30 C32 1.526(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.392(5) . ?
C33 C38 1.389(6) . ?
C33 P2 1.847(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.353(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.389(6) . ?
C39 C44 1.393(6) . ?
C39 P2 1.837(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.397(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.381(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.361(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(6) . ?
C44 H44 0.9300 . ?
Cl1 Co1 2.3353(10) . ?
Cl1 Y1 2.6456(10) . ?
Cl2 Co1 2.5359(11) . ?
Cl2 Y1 2.5957(10) . ?
Cl3 Y1 2.5778(11) . ?
Co1 N1 1.928(3) . ?
Co1 P1 2.1629(10) . ?
Co1 P2 2.2206(10) . ?
Co1 Y1 3.1854(6) . ?
N1 P1 1.595(3) . ?
N2 P2 1.651(3) . ?
N2 Y1 2.276(3) . ?
O2 C49 1.427(8) . ?
O2 C52 1.453(8) . ?
O2 Y1 2.454(3) . ?
O2 C49A 1.443(7) . ?
O2 C52A 1.459(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.413(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.551(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.457(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
P1 C11 1.816(7) . ?
P1 C17 1.837(7) . ?
P1 C11A 1.822(7) . ?
P1 C17A 1.827(6) . ?
C11 C12 1.370(11) . ?
C11 C16 1.395(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.408(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.355(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(9) . ?
C17 C22 1.412(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(9) . ?
C22 H22 0.9300 . ?
P2 Y1 3.1662(10) . ?
Y1 O1 2.371(6) . ?
Y1 O1A 2.390(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.473(12) . ?
C45 O1 1.439(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.512(15) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.478(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 O1 1.454(9) . ?
C11A C12A 1.384(10) . ?
C11A C16A 1.394(10) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.407(10) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.397(16) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.372(17) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.363(12) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.377(8) . ?
C17A C22A 1.411(7) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.384(8) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.370(9) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.368(10) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.386(8) . ?
C22A H22A 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.553(10) . ?
C53 O3 1.438(10) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.546(10) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.554(10) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 O3 1.439(10) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.550(10) . ?
C57 O4 1.436(10) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.554(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.549(10) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 O4 1.435(10) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C45A C46A 1.462(11) . ?
C45A O1A 1.453(9) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C46A C47A 1.514(15) . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C47A C48A 1.483(14) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A O1A 1.448(8) . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C49A C50A 1.417(9) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C50A C51A 1.549(10) . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A C52A 1.469(10) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?

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
C4 C1 C2 108.2(3) . . ?
C4 C1 C7 108.8(3) . . ?
C7 C1 C2 109.0(3) . . ?
N1 C1 C2 108.8(3) . . ?
N1 C1 C4 110.6(3) . . ?
N1 C1 C7 111.3(3) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.2(4) . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3 109.5 . . ?
C6 C3 C2 109.5(4) . . ?
C6 C3 H3 109.5 . . ?
C6 C3 C9 109.5(5) . . ?
C9 C3 C2 109.3(4) . . ?
C9 C3 H3 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 C5 110.6(4) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C4 C5 H5 109.9 . . ?
C6 C5 C4 109.3(4) . . ?
C6 C5 H5 109.9 . . ?
C6 C5 C10 110.0(5) . . ?
C10 C5 C4 107.8(4) . . ?
C10 C5 H5 109.9 . . ?
C3 C6 C5 110.2(4) . . ?
C3 C6 H6A 109.6 . . ?
C3 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C1 C7 H7A 109.8 . . ?
C1 C7 H7B 109.8 . . ?
C1 C7 C8 109.5(3) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8 109.4 . . ?
C9 C8 C7 108.8(4) . . ?
C9 C8 H8 109.4 . . ?
C10 C8 C7 109.0(4) . . ?
C10 C8 H8 109.4 . . ?
C10 C8 C9 110.7(4) . . ?
C3 C9 C8 109.8(4) . . ?
C3 C9 H9A 109.7 . . ?
C3 C9 H9B 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C5 C10 H10A 109.7 . . ?
C5 C10 H10B 109.7 . . ?
C8 C10 C5 109.9(4) . . ?
C8 C10 H10A 109.7 . . ?
C8 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C26 C23 C24 107.1(3) . . ?
C26 C23 C29 108.0(3) . . ?
C29 C23 C24 108.6(3) . . ?
N2 C23 C24 115.0(3) . . ?
N2 C23 C26 107.6(3) . . ?
N2 C23 C29 110.3(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C25 110.7(3) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25 109.4 . . ?
C28 C25 C24 109.0(4) . . ?
C28 C25 H25 109.4 . . ?
C32 C25 C24 109.7(3) . . ?
C32 C25 H25 109.4 . . ?
C32 C25 C28 110.0(4) . . ?
C23 C26 H26A 109.1 . . ?
C23 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C23 112.5(3) . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C26 C27 H27 109.8 . . ?
C26 C27 C28 108.7(4) . . ?
C28 C27 H27 109.8 . . ?
C31 C27 C26 108.7(4) . . ?
C31 C27 H27 109.8 . . ?
C31 C27 C28 110.0(4) . . ?
C25 C28 C27 109.2(3) . . ?
C25 C28 H28A 109.8 . . ?
C25 C28 H28B 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C23 C29 H29A 109.6 . . ?
C23 C29 H29B 109.6 . . ?
C23 C29 C30 110.3(3) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30 109.3 . . ?
C31 C30 C29 109.3(4) . . ?
C31 C30 H30 109.3 . . ?
C31 C30 C32 110.6(4) . . ?
C32 C30 C29 109.2(4) . . ?
C32 C30 H30 109.3 . . ?
C27 C31 C30 109.7(4) . . ?
C27 C31 H31A 109.7 . . ?
C27 C31 H31B 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C25 C32 H32A 109.9 . . ?
C25 C32 H32B 109.9 . . ?
C30 C32 C25 109.0(4) . . ?
C30 C32 H32A 109.9 . . ?
C30 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C34 C33 P2 125.2(3) . . ?
C38 C33 C34 118.0(4) . . ?
C38 C33 P2 116.7(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(5) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.5(4) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(5) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.9(4) . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C44 118.2(4) . . ?
C40 C39 P2 120.2(3) . . ?
C44 C39 P2 120.9(3) . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(5) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.7(5) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(5) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.9(5) . . ?
C43 C44 H44 119.6 . . ?
Co1 Cl1 Y1 79.24(3) . . ?
Co1 Cl2 Y1 76.73(3) . . ?
Cl1 Co1 Cl2 94.01(4) . . ?
Cl1 Co1 Y1 54.68(2) . . ?
Cl2 Co1 Y1 52.48(2) . . ?
N1 Co1 Cl1 99.30(10) . . ?
N1 Co1 Cl2 106.91(10) . . ?
N1 Co1 P1 45.45(9) . . ?
N1 Co1 P2 151.46(10) . . ?
N1 Co1 Y1 138.81(10) . . ?
P1 Co1 Cl1 143.21(4) . . ?
P1 Co1 Cl2 105.32(4) . . ?
P1 Co1 P2 112.90(4) . . ?
P1 Co1 Y1 157.02(4) . . ?
P2 Co1 Cl1 95.25(4) . . ?
P2 Co1 Cl2 96.34(4) . . ?
P2 Co1 Y1 69.07(3) . . ?
C1 N1 Co1 138.8(2) . . ?
C1 N1 P1 140.0(3) . . ?
P1 N1 Co1 75.10(12) . . ?
C23 N2 P2 126.9(2) . . ?
C23 N2 Y1 125.7(2) . . ?
P2 N2 Y1 106.39(14) . . ?
C49 O2 C52 108.3(6) . . ?
C49 O2 Y1 123.6(4) . . ?
C52 O2 Y1 126.4(4) . . ?
C49A O2 Y1 127.6(4) . . ?
C49A O2 C52A 106.4(5) . . ?
C52A O2 Y1 124.9(4) . . ?
O2 C49 H49A 109.3 . . ?
O2 C49 H49B 109.3 . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 O2 111.6(7) . . ?
C50 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
C49 C50 C51 104.2(7) . . ?
H50A C50 H50B 108.9 . . ?
C51 C50 H50A 110.9 . . ?
C51 C50 H50B 110.9 . . ?
C50 C51 H51A 110.5 . . ?
C50 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
C52 C51 C50 106.2(7) . . ?
C52 C51 H51A 110.5 . . ?
C52 C51 H51B 110.5 . . ?
O2 C52 C51 107.2(6) . . ?
O2 C52 H52A 110.3 . . ?
O2 C52 H52B 110.3 . . ?
C51 C52 H52A 110.3 . . ?
C51 C52 H52B 110.3 . . ?
H52A C52 H52B 108.5 . . ?
N1 P1 Co1 59.45(11) . . ?
N1 P1 C11 117.3(5) . . ?
N1 P1 C17 118.0(2) . . ?
N1 P1 C11A 109.0(4) . . ?
N1 P1 C17A 119.78(19) . . ?
C11 P1 Co1 122.9(7) . . ?
C11 P1 C17 101.9(6) . . ?
C17 P1 Co1 131.3(4) . . ?
C11A P1 Co1 122.6(5) . . ?
C11A P1 C17A 106.5(4) . . ?
C17A P1 Co1 128.6(3) . . ?
C12 C11 P1 120.7(8) . . ?
C12 C11 C16 120.8(8) . . ?
C16 C11 P1 118.5(8) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(11) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 121.2 . . ?
C14 C13 C12 117.7(12) . . ?
C14 C13 H13 121.2 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(10) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(12) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 120.3 . . ?
C15 C16 C11 119.5(12) . . ?
C15 C16 H16 120.3 . . ?
C18 C17 P1 120.2(7) . . ?
C18 C17 C22 119.8(8) . . ?
C22 C17 P1 120.1(7) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(8) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.3(9) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(9) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(9) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 120.6 . . ?
C21 C22 C17 118.7(9) . . ?
C21 C22 H22 120.6 . . ?
C33 P2 Co1 113.39(12) . . ?
C33 P2 Y1 128.29(13) . . ?
C39 P2 C33 104.66(17) . . ?
C39 P2 Co1 102.43(12) . . ?
C39 P2 Y1 125.63(13) . . ?
Co1 P2 Y1 70.00(3) . . ?
N2 P2 C33 110.52(16) . . ?
N2 P2 C39 111.74(17) . . ?
N2 P2 Co1 113.49(11) . . ?
N2 P2 Y1 43.59(10) . . ?
Cl1 Y1 Co1 46.08(2) . . ?
Cl1 Y1 P2 70.14(3) . . ?
Cl2 Y1 Cl1 85.72(3) . . ?
Cl2 Y1 Co1 50.79(2) . . ?
Cl2 Y1 P2 75.35(3) . . ?
Cl3 Y1 Cl1 166.20(4) . . ?
Cl3 Y1 Cl2 95.07(4) . . ?
Cl3 Y1 Co1 141.62(4) . . ?
Cl3 Y1 P2 123.41(4) . . ?
N2 Y1 Cl1 90.87(8) . . ?
N2 Y1 Cl2 98.14(8) . . ?
N2 Y1 Cl3 102.62(8) . . ?
N2 Y1 Co1 70.89(7) . . ?
N2 Y1 O2 175.22(10) . . ?
N2 Y1 P2 30.01(7) . . ?
N2 Y1 O1 100.2(4) . . ?
N2 Y1 O1A 98.3(4) . . ?
O2 Y1 Cl1 84.88(7) . . ?
O2 Y1 Cl2 83.76(8) . . ?
O2 Y1 Cl3 81.52(8) . . ?
O2 Y1 Co1 107.39(8) . . ?
O2 Y1 P2 148.25(8) . . ?
P2 Y1 Co1 40.926(19) . . ?
O1 Y1 Cl1 86.7(3) . . ?
O1 Y1 Cl2 160.2(5) . . ?
O1 Y1 Cl3 88.1(3) . . ?
O1 Y1 Co1 130.1(3) . . ?
O1 Y1 O2 77.4(4) . . ?
O1 Y1 P2 118.8(4) . . ?
O1A Y1 Cl1 78.3(3) . . ?
O1A Y1 Cl2 157.2(4) . . ?
O1A Y1 Cl3 96.6(2) . . ?
O1A Y1 Co1 121.6(2) . . ?
O1A Y1 O2 78.7(4) . . ?
O1A Y1 P2 113.5(3) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.1 . . ?
C46 C45 H45B 110.1 . . ?
O1 C45 H45A 110.1 . . ?
O1 C45 H45B 110.1 . . ?
O1 C45 C46 108.2(9) . . ?
C45 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
C45 C46 C47 103.1(9) . . ?
H46A C46 H46B 109.1 . . ?
C47 C46 H46A 111.1 . . ?
C47 C46 H46B 111.1 . . ?
C46 C47 H47A 110.2 . . ?
C46 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 C46 107.6(9) . . ?
C48 C47 H47A 110.2 . . ?
C48 C47 H47B 110.2 . . ?
C47 C48 H48A 111.4 . . ?
C47 C48 H48B 111.4 . . ?
H48A C48 H48B 109.2 . . ?
O1 C48 C47 102.0(9) . . ?
O1 C48 H48A 111.4 . . ?
O1 C48 H48B 111.4 . . ?
C45 O1 Y1 130.2(7) . . ?
C45 O1 C48 106.7(7) . . ?
C48 O1 Y1 123.1(7) . . ?
C12A C11A P1 119.6(7) . . ?
C12A C11A C16A 116.2(7) . . ?
C16A C11A P1 123.9(8) . . ?
C11A C12A H12A 118.8 . . ?
C11A C12A C13A 122.4(10) . . ?
C13A C12A H12A 118.8 . . ?
C12A C13A H13A 120.6 . . ?
C14A C13A C12A 118.8(11) . . ?
C14A C13A H13A 120.6 . . ?
C13A C14A H14A 120.7 . . ?
C15A C14A C13A 118.6(9) . . ?
C15A C14A H14A 120.7 . . ?
C14A C15A H15A 119.2 . . ?
C16A C15A C14A 121.7(11) . . ?
C16A C15A H15A 119.2 . . ?
C11A C16A H16A 119.0 . . ?
C15A C16A C11A 122.0(11) . . ?
C15A C16A H16A 119.0 . . ?
C18A C17A P1 119.1(6) . . ?
C18A C17A C22A 118.6(6) . . ?
C22A C17A P1 122.3(6) . . ?
C17A C18A H18A 119.7 . . ?
C17A C18A C19A 120.5(7) . . ?
C19A C18A H18A 119.7 . . ?
C18A C19A H19A 119.7 . . ?
C20A C19A C18A 120.6(8) . . ?
C20A C19A H19A 119.7 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 119.9(7) . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 119.7 . . ?
C20A C21A C22A 120.5(7) . . ?
C22A C21A H21A 119.7 . . ?
C17A C22A H22A 120.1 . . ?
C21A C22A C17A 119.7(7) . . ?
C21A C22A H22A 120.1 . . ?
H53A C53 H53B 108.3 . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
O3 C53 H53A 109.9 . . ?
O3 C53 H53B 109.9 . . ?
O3 C53 C54 109.1(10) . . ?
C53 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
H54A C54 H54B 108.8 . . ?
C55 C54 C53 104.9(11) . . ?
C55 C54 H54A 110.8 . . ?
C55 C54 H54B 110.8 . . ?
C54 C55 H55A 111.0 . . ?
C54 C55 H55B 111.0 . . ?
C54 C55 C56 103.8(10) . . ?
H55A C55 H55B 109.0 . . ?
C56 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C55 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
O3 C56 C55 109.6(10) . . ?
O3 C56 H56A 109.7 . . ?
O3 C56 H56B 109.7 . . ?
C53 O3 C56 109.8(10) . . ?
H57A C57 H57B 108.4 . . ?
C58 C57 H57A 110.1 . . ?
C58 C57 H57B 110.1 . . ?
O4 C57 H57A 110.1 . . ?
O4 C57 H57B 110.1 . . ?
O4 C57 C58 108.0(13) . . ?
C57 C58 H58A 110.8 . . ?
C57 C58 H58B 110.8 . . ?
C57 C58 C59 104.8(10) . . ?
H58A C58 H58B 108.9 . . ?
C59 C58 H58A 110.8 . . ?
C59 C58 H58B 110.8 . . ?
C58 C59 H59A 110.7 . . ?
C58 C59 H59B 110.8 . . ?
H59A C59 H59B 108.8 . . ?
C60 C59 C58 105.0(9) . . ?
C60 C59 H59A 110.7 . . ?
C60 C59 H59B 110.8 . . ?
C59 C60 H60A 110.1 . . ?
C59 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
O4 C60 C59 108.1(12) . . ?
O4 C60 H60A 110.1 . . ?
O4 C60 H60B 110.1 . . ?
C60 O4 C57 109.9(13) . . ?
H45C C45A H45D 108.3 . . ?
C46A C45A H45C 109.9 . . ?
C46A C45A H45D 109.9 . . ?
O1A C45A H45C 109.9 . . ?
O1A C45A H45D 109.9 . . ?
O1A C45A C46A 108.8(8) . . ?
C45A C46A H46C 111.2 . . ?
C45A C46A H46D 111.2 . . ?
C45A C46A C47A 102.9(9) . . ?
H46C C46A H46D 109.1 . . ?
C47A C46A H46C 111.2 . . ?
C47A C46A H46D 111.2 . . ?
C46A C47A H47C 110.8 . . ?
C46A C47A H47D 110.8 . . ?
H47C C47A H47D 108.9 . . ?
C48A C47A C46A 104.5(9) . . ?
C48A C47A H47C 110.8 . . ?
C48A C47A H47D 110.8 . . ?
C47A C48A H48C 110.9 . . ?
C47A C48A H48D 110.9 . . ?
H48C C48A H48D 108.9 . . ?
O1A C48A C47A 104.4(9) . . ?
O1A C48A H48C 110.9 . . ?
O1A C48A H48D 110.9 . . ?
C45A O1A Y1 125.6(5) . . ?
C48A O1A Y1 126.4(6) . . ?
C48A O1A C45A 108.0(7) . . ?
O2 C49A H49C 109.5 . . ?
O2 C49A H49D 109.5 . . ?
H49C C49A H49D 108.1 . . ?
C50A C49A O2 110.7(6) . . ?
C50A C49A H49C 109.5 . . ?
C50A C49A H49D 109.5 . . ?
C49A C50A H50C 111.1 . . ?
C49A C50A H50D 111.1 . . ?
C49A C50A C51A 103.4(7) . . ?
H50C C50A H50D 109.1 . . ?
C51A C50A H50C 111.1 . . ?
C51A C50A H50D 111.1 . . ?
C50A C51A H51C 111.1 . . ?
C50A C51A H51D 111.1 . . ?
H51C C51A H51D 109.1 . . ?
C52A C51A C50A 103.3(7) . . ?
C52A C51A H51C 111.1 . . ?
C52A C51A H51D 111.1 . . ?
O2 C52A C51A 107.7(6) . . ?
O2 C52A H52C 110.2 . . ?
O2 C52A H52D 110.2 . . ?
C51A C52A H52C 110.2 . . ?
C51A C52A H52D 110.2 . . ?
H52C C52A H52D 108.5 . . ?

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
C1 C2 C3 C6 -60.3(5) . . . . ?
C1 C2 C3 C9 59.6(5) . . . . ?
C1 C4 C5 C6 59.2(5) . . . . ?
C1 C4 C5 C10 -60.4(5) . . . . ?
C1 C7 C8 C9 -60.5(5) . . . . ?
C1 C7 C8 C10 60.3(5) . . . . ?
C1 N1 P1 Co1 153.4(5) . . . . ?
C1 N1 P1 C11 -92.6(9) . . . . ?
C1 N1 P1 C17 29.8(6) . . . . ?
C1 N1 P1 C11A -89.2(7) . . . . ?
C1 N1 P1 C17A 33.7(6) . . . . ?
C2 C1 C4 C5 -58.8(5) . . . . ?
C2 C1 C7 C8 59.2(5) . . . . ?
C2 C1 N1 Co1 -80.7(5) . . . . ?
C2 C1 N1 P1 140.3(4) . . . . ?
C2 C3 C6 C5 60.1(5) . . . . ?
C2 C3 C9 C8 -60.8(6) . . . . ?
C4 C1 C2 C3 59.3(5) . . . . ?
C4 C1 C7 C8 -58.7(4) . . . . ?
C4 C1 N1 Co1 38.2(5) . . . . ?
C4 C1 N1 P1 -100.9(5) . . . . ?
C4 C5 C6 C3 -59.2(5) . . . . ?
C4 C5 C10 C8 61.5(5) . . . . ?
C6 C3 C9 C8 59.1(5) . . . . ?
C6 C5 C10 C8 -57.6(5) . . . . ?
C7 C1 C2 C3 -58.9(5) . . . . ?
C7 C1 C4 C5 59.5(5) . . . . ?
C7 C1 N1 Co1 159.3(3) . . . . ?
C7 C1 N1 P1 20.2(6) . . . . ?
C7 C8 C9 C3 61.2(6) . . . . ?
C7 C8 C10 C5 -62.1(5) . . . . ?
C9 C3 C6 C5 -59.8(5) . . . . ?
C9 C8 C10 C5 57.6(5) . . . . ?
C10 C5 C6 C3 59.0(5) . . . . ?
C10 C8 C9 C3 -58.6(5) . . . . ?
C23 C24 C25 C28 61.2(4) . . . . ?
C23 C24 C25 C32 -59.3(5) . . . . ?
C23 C26 C27 C28 -60.2(5) . . . . ?
C23 C26 C27 C31 59.5(5) . . . . ?
C23 C29 C30 C31 -60.0(5) . . . . ?
C23 C29 C30 C32 61.0(5) . . . . ?
C23 N2 P2 C33 -44.6(3) . . . . ?
C23 N2 P2 C39 71.5(3) . . . . ?
C23 N2 P2 Co1 -173.3(2) . . . . ?
C23 N2 P2 Y1 -169.1(4) . . . . ?
C24 C23 C26 C27 58.9(4) . . . . ?
C24 C23 C29 C30 -58.5(4) . . . . ?
C24 C23 N2 P2 -35.5(4) . . . . ?
C24 C23 N2 Y1 157.4(2) . . . . ?
C24 C25 C28 C27 -60.6(5) . . . . ?
C24 C25 C32 C30 60.5(5) . . . . ?
C26 C23 C24 C25 -58.7(4) . . . . ?
C26 C23 C29 C30 57.3(4) . . . . ?
C26 C23 N2 P2 -154.7(3) . . . . ?
C26 C23 N2 Y1 38.3(4) . . . . ?
C26 C27 C28 C25 59.5(5) . . . . ?
C26 C27 C31 C30 -59.9(5) . . . . ?
C28 C25 C32 C30 -59.4(5) . . . . ?
C28 C27 C31 C30 59.0(5) . . . . ?
C29 C23 C24 C25 57.7(4) . . . . ?
C29 C23 C26 C27 -57.9(4) . . . . ?
C29 C23 N2 P2 87.7(4) . . . . ?
C29 C23 N2 Y1 -79.3(3) . . . . ?
C29 C30 C31 C27 61.0(5) . . . . ?
C29 C30 C32 C25 -61.2(5) . . . . ?
C31 C27 C28 C25 -59.4(5) . . . . ?
C31 C30 C32 C25 59.1(5) . . . . ?
C32 C25 C28 C27 59.7(5) . . . . ?
C32 C30 C31 C27 -59.2(5) . . . . ?
C33 C34 C35 C36 0.0(7) . . . . ?
C34 C33 C38 C37 -1.4(6) . . . . ?
C34 C33 P2 C39 -19.2(4) . . . . ?
C34 C33 P2 Co1 -130.0(3) . . . . ?
C34 C33 P2 N2 101.2(4) . . . . ?
C34 C33 P2 Y1 147.6(3) . . . . ?
C34 C35 C36 C37 0.0(8) . . . . ?
C35 C36 C37 C38 -0.7(8) . . . . ?
C36 C37 C38 C33 1.4(7) . . . . ?
C38 C33 C34 C35 0.7(6) . . . . ?
C38 C33 P2 C39 163.7(3) . . . . ?
C38 C33 P2 Co1 52.9(3) . . . . ?
C38 C33 P2 N2 -75.8(3) . . . . ?
C38 C33 P2 Y1 -29.4(4) . . . . ?
C39 C40 C41 C42 -0.9(8) . . . . ?
C40 C39 C44 C43 -1.8(6) . . . . ?
C40 C39 P2 C33 143.9(3) . . . . ?
C40 C39 P2 Co1 -97.5(3) . . . . ?
C40 C39 P2 N2 24.3(4) . . . . ?
C40 C39 P2 Y1 -23.4(4) . . . . ?
C40 C41 C42 C43 0.3(10) . . . . ?
C41 C42 C43 C44 -0.5(10) . . . . ?
C42 C43 C44 C39 1.3(8) . . . . ?
C44 C39 C40 C41 1.6(7) . . . . ?
C44 C39 P2 C33 -46.5(4) . . . . ?
C44 C39 P2 Co1 72.1(3) . . . . ?
C44 C39 P2 N2 -166.1(3) . . . . ?
C44 C39 P2 Y1 146.2(3) . . . . ?
Co1 N1 P1 C11 114.0(8) . . . . ?
Co1 N1 P1 C17 -123.6(4) . . . . ?
Co1 N1 P1 C11A 117.4(5) . . . . ?
Co1 N1 P1 C17A -119.8(3) . . . . ?
Co1 P1 C11 C12 69.2(19) . . . . ?
Co1 P1 C11 C16 -111.3(14) . . . . ?
Co1 P1 C17 C18 5.5(7) . . . . ?
Co1 P1 C17 C22 -173.9(7) . . . . ?
Co1 P1 C11A C12A 61.0(13) . . . . ?
Co1 P1 C11A C16A -112.0(11) . . . . ?
Co1 P1 C17A C18A 14.5(5) . . . . ?
Co1 P1 C17A C22A -165.4(5) . . . . ?
N1 C1 C2 C3 179.6(4) . . . . ?
N1 C1 C4 C5 -178.0(4) . . . . ?
N1 C1 C7 C8 179.2(3) . . . . ?
N1 P1 C11 C12 0(2) . . . . ?
N1 P1 C11 C16 179.0(13) . . . . ?
N1 P1 C17 C18 78.0(7) . . . . ?
N1 P1 C17 C22 -101.3(7) . . . . ?
N1 P1 C11A C12A -4.3(13) . . . . ?
N1 P1 C11A C16A -177.3(11) . . . . ?
N1 P1 C17A C18A 87.5(5) . . . . ?
N1 P1 C17A C22A -92.4(5) . . . . ?
N2 C23 C24 C25 -178.2(3) . . . . ?
N2 C23 C26 C27 -176.9(3) . . . . ?
N2 C23 C29 C30 174.6(3) . . . . ?
O2 C49 C50 C51 -11.3(15) . . . . ?
O2 C49A C50A C51A 23.6(14) . . . . ?
C49 O2 C52 C51 8.2(13) . . . . ?
C49 C50 C51 C52 15.9(16) . . . . ?
C50 C51 C52 O2 -14.7(15) . . . . ?
C52 O2 C49 C50 2.4(13) . . . . ?
P1 C11 C12 C13 -177.2(16) . . . . ?
P1 C11 C16 C15 178.7(15) . . . . ?
P1 C17 C18 C19 -179.70(15) . . . . ?
P1 C17 C22 C21 179.6(2) . . . . ?
P1 C11A C12A C13A -178.6(12) . . . . ?
P1 C11A C16A C15A 174.5(12) . . . . ?
P1 C17A C18A C19A -179.81(13) . . . . ?
P1 C17A C22A C21A 179.81(14) . . . . ?
C11 P1 C17 C18 -152.0(8) . . . . ?
C11 P1 C17 C22 28.7(8) . . . . ?
C11 C12 C13 C14 -3(3) . . . . ?
C12 C11 C16 C15 -2(3) . . . . ?
C12 C13 C14 C15 1(3) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C14 C15 C16 C11 0(3) . . . . ?
C16 C11 C12 C13 3(3) . . . . ?
C17 P1 C11 C12 -130.9(16) . . . . ?
C17 P1 C11 C16 48.6(17) . . . . ?
C17 C18 C19 C20 0.3(2) . . . . ?
C18 C17 C22 C21 0.3(4) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C17 -0.2(4) . . . . ?
C22 C17 C18 C19 -0.4(3) . . . . ?
P2 C33 C34 C35 -176.4(3) . . . . ?
P2 C33 C38 C37 175.9(4) . . . . ?
P2 C39 C40 C41 171.5(4) . . . . ?
P2 C39 C44 C43 -171.6(4) . . . . ?
Y1 N2 P2 C33 124.50(16) . . . . ?
Y1 N2 P2 C39 -119.39(16) . . . . ?
Y1 N2 P2 Co1 -4.18(16) . . . . ?
Y1 O2 C49 C50 -163.4(8) . . . . ?
Y1 O2 C52 C51 173.5(7) . . . . ?
Y1 O2 C49A C50A -177.4(7) . . . . ?
Y1 O2 C52A C51A 158.0(7) . . . . ?
C45 C46 C47 C48 -14.4(16) . . . . ?
C46 C45 O1 Y1 -152.8(14) . . . . ?
C46 C45 O1 C48 27.7(16) . . . . ?
C46 C47 C48 O1 30.5(15) . . . . ?
C47 C48 O1 Y1 145.0(12) . . . . ?
C47 C48 O1 C45 -35.5(15) . . . . ?
O1 C45 C46 C47 -7.8(16) . . . . ?
C11A P1 C17A C18A -148.5(6) . . . . ?
C11A P1 C17A C22A 31.7(6) . . . . ?
C11A C12A C13A C14A 4(2) . . . . ?
C12A C11A C16A C15A 1(2) . . . . ?
C12A C13A C14A C15A 0.4(17) . . . . ?
C13A C14A C15A C16A -4.1(19) . . . . ?
C14A C15A C16A C11A 3(2) . . . . ?
C16A C11A C12A C13A -5(2) . . . . ?
C17A P1 C11A C12A -134.8(11) . . . . ?
C17A P1 C11A C16A 52.2(13) . . . . ?
C17A C18A C19A C20A -0.10(16) . . . . ?
C18A C17A C22A C21A -0.03(19) . . . . ?
C18A C19A C20A C21A 0.15(17) . . . . ?
C19A C20A C21A C22A -0.1(2) . . . . ?
C20A C21A C22A C17A 0.1(2) . . . . ?
C22A C17A C18A C19A 0.05(16) . . . . ?
C53 C54 C55 C56 16(6) . . . . ?
C54 C53 O3 C56 4(6) . . . . ?
C54 C55 C56 O3 -15(5) . . . . ?
C55 C56 O3 C53 7(5) . . . . ?
O3 C53 C54 C55 -13(7) . . . . ?
C57 C58 C59 C60 -2(8) . . . . ?
C58 C57 O4 C60 -21(8) . . . . ?
C58 C59 C60 O4 -11(7) . . . . ?
C59 C60 O4 C57 20(6) . . . . ?
O4 C57 C58 C59 13(8) . . . . ?
C45A C46A C47A C48A -31.7(13) . . . . ?
C46A C45A O1A Y1 -177.4(11) . . . . ?
C46A C45A O1A C48A 1.7(16) . . . . ?
C46A C47A C48A O1A 33.2(13) . . . . ?
C47A C48A O1A Y1 157.2(12) . . . . ?
C47A C48A O1A C45A -21.9(14) . . . . ?
O1A C45A C46A C47A 18.6(14) . . . . ?
C49A O2 C52A C51A -10.9(12) . . . . ?
C49A C50A C51A C52A -28.9(15) . . . . ?
C50A C51A C52A O2 24.4(14) . . . . ?
C52A O2 C49A C50A -8.9(13) . . . . ?

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2057105'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2024-10-06 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_4                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note
RESPONSE: The missing FCF reflections below theta(min) were caused
 by the high beamstop theta(min) limit set.
;
# end Validation Reply Form
_audit_creation_date             2024-09-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H75 Cl Fe2 N3 P3, C4 H8 O'
_chemical_formula_sum            'C70 H83 Cl Fe2 N3 O P3'
_chemical_formula_weight         1222.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   10.3337(4)
_cell_length_b                   12.3700(6)
_cell_length_c                   24.6238(12)
_cell_angle_alpha                94.167(2)
_cell_angle_beta                 97.369(2)
_cell_angle_gamma                92.465(2)
_cell_volume                     3109.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            117552
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.629
_diffrn_reflns_theta_min         2.895
_diffrn_ambient_temperature      273(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9656
_reflns_number_total             14060
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         14060
_refine_ls_number_restraints     500
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.057
_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)+(0.0352P)²+12.1167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O1-C70 = O1-C67
 1.43 with sigma of 0.01
 C68-C67 = C69-C68 = C70-C69
 1.54 with sigma of 0.01
 C70-C68 = C67-C69
 2.515 with sigma of 0.02
 O1-C68 = O1-C69
 2.426 with sigma of 0.02
 C67-C70
 2.336 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A
\\sim C9A \\sim C10A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C67 \\sim C68 \\sim C69 \\sim C70 \\sim O1 \\sim C67A \\sim C68A \\sim C69A
\\sim C70A \\sim O1A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
4. Same fragment restrains
{C1, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A} sigma for 1-2: 0.01, 1-3:
0.02
as in
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10}
{C67A, C68A, C69A, C70A, O1A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C67, C68, C69, C70, O1}
5. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10C)=Sof(H10D)=1-
 FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=
 Sof(H8B)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(1)
 Sof(C67A)=Sof(H67C)=Sof(H67D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=Sof(C69A)=
 Sof(H69C)=Sof(H69D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(O1A)=1-FVAR(2)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C69)=Sof(H69A)=
 Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(O1)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C25(H25), C27(H27), C30(H30), C47(H47), C49(H49),
 C52(H52), C3A(H3A), C6A(H6A), C9A(H9A)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C10(H10A,
 H10B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B),
 C31(H31A,H31B), C32(H32A,H32B), C46(H46A,H46B), C48(H48A,H48B), C50(H50A,H50B),
  C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B), C67(H67A,H67B), C68(H68A,
 H68B), C69(H69A,H69B), C70(H70A,H70B), C67A(H67C,H67D), C68A(H68C,H68D),
 C69A(H69C,H69D), C70A(H70C,H70D), C2A(H2AA,H2AB), C4A(H4AA,H4AB), C5A(H5AA,
 H5AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C10A(H10C,H10D)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1555(5) 0.8040(4) 0.34449(19) 0.0421(10) Uani 1 1 d D U . . .
C2 C 0.1998(14) 0.9250(8) 0.3469(6) 0.062(2) Uani 0.379(6) 1 d D U P A 1
H2A H 0.194826 0.947758 0.309836 0.074 Uiso 0.379(6) 1 calc R U P A 1
H2B H 0.290053 0.934867 0.363699 0.074 Uiso 0.379(6) 1 calc R U P A 1
C3 C 0.1126(17) 0.9977(10) 0.3807(7) 0.070(2) Uani 0.379(6) 1 d D U P A 1
H3 H 0.139477 1.074728 0.381272 0.084 Uiso 0.379(6) 1 calc R U P A 1
C4 C 0.1225(15) 0.9612(13) 0.4365(6) 0.068(3) Uani 0.379(6) 1 d D U P A 1
H4A H 0.068202 1.004666 0.457851 0.081 Uiso 0.379(6) 1 calc R U P A 1
H4B H 0.212188 0.973231 0.453901 0.081 Uiso 0.379(6) 1 calc R U P A 1
C5 C 0.0130(10) 0.7905(14) 0.3180(6) 0.068(2) Uani 0.379(6) 1 d D U P A 1
H5A H -0.015075 0.714209 0.314428 0.082 Uiso 0.379(6) 1 calc R U P A 1
H5B H 0.005758 0.816012 0.281421 0.082 Uiso 0.379(6) 1 calc R U P A 1
C6 C -0.0798(13) 0.8565(15) 0.3535(7) 0.074(2) Uani 0.379(6) 1 d D U P A 1
H6 H -0.171901 0.846496 0.337646 0.089 Uiso 0.379(6) 1 calc R U P A 1
C7 C -0.0564(15) 0.8215(13) 0.4120(7) 0.073(3) Uani 0.379(6) 1 d D U P A 1
H7A H -0.113951 0.859203 0.434197 0.088 Uiso 0.379(6) 1 calc R U P A 1
H7B H -0.077778 0.744242 0.411410 0.088 Uiso 0.379(6) 1 calc R U P A 1
C8 C 0.1671(15) 0.7737(12) 0.4031(4) 0.058(2) Uani 0.379(6) 1 d D U P A 1
H8A H 0.257794 0.782942 0.419533 0.070 Uiso 0.379(6) 1 calc R U P A 1
H8B H 0.139401 0.697887 0.403625 0.070 Uiso 0.379(6) 1 calc R U P A 1
C9 C 0.0821(15) 0.8450(13) 0.4375(5) 0.066(2) Uani 0.379(6) 1 d D U P A 1
H9 H 0.092395 0.824768 0.475514 0.079 Uiso 0.379(6) 1 calc R U P A 1
C10 C -0.0252(17) 0.9745(15) 0.3514(7) 0.078(3) Uani 0.379(6) 1 d D U P A 1
H10A H -0.026600 0.989841 0.313298 0.094 Uiso 0.379(6) 1 calc R U P A 1
H10B H -0.082700 1.023603 0.367801 0.094 Uiso 0.379(6) 1 calc R U P A 1
C11 C 0.4952(4) 0.7711(3) 0.37595(18) 0.0343(9) Uani 1 1 d . . . . .
C12 C 0.5340(5) 0.8760(4) 0.3965(2) 0.0488(12) Uani 1 1 d . . . . .
H12 H 0.514262 0.933299 0.374939 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6014(6) 0.8971(5) 0.4484(2) 0.0604(15) Uani 1 1 d . . . . .
H13 H 0.625757 0.968210 0.461960 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6324(6) 0.8127(6) 0.4801(2) 0.0636(16) Uani 1 1 d . . . . .
H14 H 0.679037 0.826455 0.515045 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5948(6) 0.7085(5) 0.4604(2) 0.0620(15) Uani 1 1 d . . . . .
H15 H 0.614850 0.651587 0.482185 0.074 Uiso 1 1 calc R U . . .
C16 C 0.5276(5) 0.6873(4) 0.4085(2) 0.0483(12) Uani 1 1 d . . . . .
H16 H 0.503662 0.615973 0.395265 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4497(5) 0.8432(3) 0.26819(17) 0.0366(10) Uani 1 1 d . . . . .
C18 C 0.5833(5) 0.8609(4) 0.2653(2) 0.0443(11) Uani 1 1 d . . . . .
H18 H 0.644066 0.823228 0.286726 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6252(6) 0.9350(4) 0.2305(2) 0.0575(14) Uani 1 1 d . . . . .
H19 H 0.713970 0.946311 0.228605 0.069 Uiso 1 1 calc R U . . .
C20 C 0.5365(7) 0.9915(5) 0.1988(2) 0.0631(16) Uani 1 1 d . . . . .
H20 H 0.565343 1.041546 0.176033 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4058(7) 0.9742(5) 0.2009(2) 0.0653(17) Uani 1 1 d . . . . .
H21 H 0.345673 1.013232 0.179964 0.078 Uiso 1 1 calc R U . . .
C22 C 0.3624(5) 0.8976(4) 0.2347(2) 0.0495(12) Uani 1 1 d . . . . .
H22 H 0.273177 0.883254 0.234392 0.059 Uiso 1 1 calc R U . . .
C23 C 0.0610(4) 0.6014(4) 0.14438(17) 0.0385(10) Uani 1 1 d . . . . .
C24 C 0.0922(5) 0.7083(5) 0.1207(2) 0.0582(14) Uani 1 1 d . . . . .
H24A H 0.163725 0.699776 0.099083 0.070 Uiso 1 1 calc R U . . .
H24B H 0.119488 0.763596 0.150442 0.070 Uiso 1 1 calc R U . . .
C25 C -0.0292(6) 0.7448(6) 0.0840(3) 0.0728(19) Uani 1 1 d . . . . .
H25 H -0.007357 0.813593 0.069061 0.087 Uiso 1 1 calc R U . . .
C26 C -0.0540(5) 0.6155(6) 0.1766(2) 0.0660(17) Uani 1 1 d . . . . .
H26A H -0.028841 0.668398 0.207641 0.079 Uiso 1 1 calc R U . . .
H26B H -0.076324 0.546996 0.190890 0.079 Uiso 1 1 calc R U . . .
C27 C -0.1745(5) 0.6531(6) 0.1409(2) 0.072(2) Uani 1 1 d . . . . .
H27 H -0.246419 0.661837 0.162983 0.086 Uiso 1 1 calc R U . . .
C28 C -0.1398(6) 0.7602(6) 0.1190(3) 0.0754(19) Uani 1 1 d . . . . .
H28A H -0.112546 0.814339 0.149241 0.090 Uiso 1 1 calc R U . . .
H28B H -0.215634 0.785254 0.096911 0.090 Uiso 1 1 calc R U . . .
C29 C 0.0168(6) 0.5162(5) 0.0964(2) 0.0618(16) Uani 1 1 d . . . . .
H29A H -0.005405 0.447548 0.110506 0.074 Uiso 1 1 calc R U . . .
H29B H 0.087348 0.505417 0.074471 0.074 Uiso 1 1 calc R U . . .
C30 C -0.1033(7) 0.5548(7) 0.0605(3) 0.083(2) Uani 1 1 d . . . . .
H30 H -0.130449 0.499797 0.029967 0.099 Uiso 1 1 calc R U . . .
C31 C -0.2140(6) 0.5682(7) 0.0941(3) 0.088(2) Uani 1 1 d . . . . .
H31A H -0.236073 0.499701 0.108317 0.106 Uiso 1 1 calc R U . . .
H31B H -0.290474 0.589931 0.071148 0.106 Uiso 1 1 calc R U . . .
C32 C -0.0697(7) 0.6592(7) 0.0377(3) 0.083(2) Uani 1 1 d . . . . .
H32A H -0.144752 0.681716 0.014164 0.100 Uiso 1 1 calc R U . . .
H32B H 0.001157 0.649687 0.015733 0.100 Uiso 1 1 calc R U . . .
C33 C 0.3874(4) 0.6072(4) 0.11965(17) 0.0358(10) Uani 1 1 d . . . . .
C34 C 0.4499(5) 0.7076(4) 0.13269(19) 0.0440(11) Uani 1 1 d . . . . .
H34 H 0.462083 0.736817 0.168962 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4952(6) 0.7660(5) 0.0921(2) 0.0557(14) Uani 1 1 d . . . . .
H35 H 0.537736 0.833800 0.101553 0.067 Uiso 1 1 calc R U . . .
C36 C 0.4777(6) 0.7241(5) 0.0381(2) 0.0570(14) Uani 1 1 d . . . . .
H36 H 0.506349 0.764123 0.010996 0.068 Uiso 1 1 calc R U . . .
C37 C 0.4178(5) 0.6232(5) 0.02484(19) 0.0516(13) Uani 1 1 d . . . . .
H37 H 0.407674 0.593756 -0.011392 0.062 Uiso 1 1 calc R U . . .
C38 C 0.3720(5) 0.5644(4) 0.06483(18) 0.0421(11) Uani 1 1 d . . . . .
H38 H 0.330751 0.496139 0.055238 0.051 Uiso 1 1 calc R U . . .
C39 C 0.3333(5) 0.3953(4) 0.14560(18) 0.0433(11) Uani 1 1 d . . . . .
C40 C 0.4586(6) 0.3644(5) 0.1393(2) 0.0603(15) Uani 1 1 d . . . . .
H40 H 0.528658 0.414688 0.149386 0.072 Uiso 1 1 calc R U . . .
C41 C 0.4822(8) 0.2621(6) 0.1187(3) 0.076(2) Uani 1 1 d . . . . .
H41 H 0.567012 0.243484 0.114909 0.092 Uiso 1 1 calc R U . . .
C42 C 0.3806(9) 0.1887(6) 0.1038(3) 0.081(2) Uani 1 1 d . . . . .
H42 H 0.395727 0.119732 0.089138 0.097 Uiso 1 1 calc R U . . .
C43 C 0.2545(8) 0.2154(5) 0.1103(3) 0.075(2) Uani 1 1 d . . . . .
H43 H 0.185136 0.164387 0.100283 0.090 Uiso 1 1 calc R U . . .
C44 C 0.2322(6) 0.3192(4) 0.1318(2) 0.0573(14) Uani 1 1 d . . . . .
H44 H 0.147755 0.336935 0.136926 0.069 Uiso 1 1 calc R U . . .
C45 C 0.4908(4) 0.3493(3) 0.33235(17) 0.0307(9) Uani 1 1 d . . . . .
C46 C 0.4290(5) 0.2657(4) 0.36597(18) 0.0378(10) Uani 1 1 d . . . . .
H46A H 0.356956 0.225341 0.343113 0.045 Uiso 1 1 calc R U . . .
H46B H 0.394838 0.303017 0.396673 0.045 Uiso 1 1 calc R U . . .
C47 C 0.5312(5) 0.1869(4) 0.38752(19) 0.0417(11) Uani 1 1 d . . . . .
H47 H 0.489681 0.133119 0.407992 0.050 Uiso 1 1 calc R U . . .
C48 C 0.6025(4) 0.4111(3) 0.37104(18) 0.0350(9) Uani 1 1 d . . . . .
H48A H 0.643891 0.465208 0.351403 0.042 Uiso 1 1 calc R U . . .
H48B H 0.567413 0.448312 0.401529 0.042 Uiso 1 1 calc R U . . .
C49 C 0.7042(5) 0.3331(4) 0.39306(19) 0.0426(11) Uani 1 1 d . . . . .
H49 H 0.774756 0.374484 0.417246 0.051 Uiso 1 1 calc R U . . .
C50 C 0.6413(5) 0.2496(4) 0.4254(2) 0.0479(12) Uani 1 1 d . . . . .
H50A H 0.705741 0.200210 0.439352 0.058 Uiso 1 1 calc R U . . .
H50B H 0.607004 0.285692 0.456437 0.058 Uiso 1 1 calc R U . . .
C51 C 0.5499(4) 0.2900(4) 0.28515(17) 0.0361(10) Uani 1 1 d . . . . .
H51A H 0.481078 0.249684 0.260355 0.043 Uiso 1 1 calc R U . . .
H51B H 0.591214 0.342578 0.264609 0.043 Uiso 1 1 calc R U . . .
C52 C 0.6510(5) 0.2119(4) 0.3075(2) 0.0421(11) Uani 1 1 d . . . . .
H52 H 0.687148 0.174569 0.276828 0.050 Uiso 1 1 calc R U . . .
C53 C 0.5857(5) 0.1287(4) 0.3391(2) 0.0472(12) Uani 1 1 d . . . . .
H53A H 0.648718 0.077761 0.352475 0.057 Uiso 1 1 calc R U . . .
H53B H 0.515426 0.088521 0.315081 0.057 Uiso 1 1 calc R U . . .
C54 C 0.7604(5) 0.2761(4) 0.3451(2) 0.0477(12) Uani 1 1 d . . . . .
H54A H 0.801452 0.329348 0.324823 0.057 Uiso 1 1 calc R U . . .
H54B H 0.826164 0.227614 0.358726 0.057 Uiso 1 1 calc R U . . .
C55 C 0.1893(4) 0.4232(4) 0.37384(17) 0.0332(9) Uani 1 1 d . . . . .
C56 C 0.2325(6) 0.5048(4) 0.4138(2) 0.0542(13) Uani 1 1 d . . . . .
H56 H 0.284927 0.562439 0.405200 0.065 Uiso 1 1 calc R U . . .
C57 C 0.1998(7) 0.5030(5) 0.4660(2) 0.0694(18) Uani 1 1 d . . . . .
H57 H 0.229684 0.559538 0.492191 0.083 Uiso 1 1 calc R U . . .
C58 C 0.1241(6) 0.4191(6) 0.4799(2) 0.0644(17) Uani 1 1 d . . . . .
H58 H 0.103876 0.417594 0.515559 0.077 Uiso 1 1 calc R U . . .
C59 C 0.0781(5) 0.3372(5) 0.4410(2) 0.0591(15) Uani 1 1 d . . . . .
H59 H 0.025006 0.280506 0.450207 0.071 Uiso 1 1 calc R U . . .
C60 C 0.1101(5) 0.3380(5) 0.3877(2) 0.0482(12) Uani 1 1 d . . . . .
H60 H 0.078808 0.281852 0.361492 0.058 Uiso 1 1 calc R U . . .
C61 C 0.1382(5) 0.3232(4) 0.26589(18) 0.0411(11) Uani 1 1 d . . . . .
C62 C 0.1759(6) 0.2197(4) 0.2506(2) 0.0544(13) Uani 1 1 d . . . . .
H62 H 0.262406 0.202706 0.259830 0.065 Uiso 1 1 calc R U . . .
C63 C 0.0886(7) 0.1424(5) 0.2224(3) 0.0731(19) Uani 1 1 d . . . . .
H63 H 0.116064 0.073926 0.212663 0.088 Uiso 1 1 calc R U . . .
C64 C -0.0401(8) 0.1665(7) 0.2085(3) 0.084(2) Uani 1 1 d . . . . .
H64 H -0.099761 0.113696 0.189961 0.101 Uiso 1 1 calc R U . . .
C65 C -0.0799(6) 0.2682(7) 0.2221(3) 0.0731(19) Uani 1 1 d . . . . .
H65 H -0.165970 0.285040 0.211700 0.088 Uiso 1 1 calc R U . . .
C66 C 0.0085(5) 0.3464(5) 0.2514(2) 0.0584(15) Uani 1 1 d . . . . .
H66 H -0.019498 0.414678 0.261243 0.070 Uiso 1 1 calc R U . . .
Cl1 Cl 0.65872(13) 0.58162(13) 0.25518(6) 0.0601(4) Uani 1 1 d . . . . .
Fe1 Fe 0.20758(6) 0.60404(5) 0.26182(2) 0.03207(15) Uani 1 1 d . . . . .
Fe2 Fe 0.44835(6) 0.55322(5) 0.26773(2) 0.03065(15) Uani 1 1 d . . . . .
N1 N 0.2378(4) 0.7346(3) 0.31216(14) 0.0350(8) Uani 1 1 d . . . . .
N2 N 0.1721(4) 0.5689(3) 0.18264(14) 0.0369(8) Uani 1 1 d . . . . .
N3 N 0.3992(3) 0.4290(3) 0.30891(14) 0.0323(8) Uani 1 1 d . . . . .
P1 P 0.39590(11) 0.73654(9) 0.30898(4) 0.0323(2) Uani 1 1 d . . . . .
P2 P 0.32043(11) 0.53489(10) 0.17374(4) 0.0340(3) Uani 1 1 d . . . . .
P3 P 0.23947(11) 0.43474(9) 0.30596(4) 0.0316(2) Uani 1 1 d . . . . .
C67 C -0.179(2) 0.1788(13) 0.0595(11) 0.166(4) Uani 0.543(9) 1 d D U P B 1
H67A H -0.129198 0.228033 0.087780 0.200 Uiso 0.543(9) 1 calc R U P B 1
H67B H -0.215354 0.219934 0.029611 0.200 Uiso 0.543(9) 1 calc R U P B 1
C68 C -0.0937(16) 0.0890(18) 0.0389(10) 0.172(4) Uani 0.543(9) 1 d D U P B 1
H68A H -0.047858 0.112416 0.009400 0.206 Uiso 0.543(9) 1 calc R U P B 1
H68B H -0.030615 0.068216 0.068396 0.206 Uiso 0.543(9) 1 calc R U P B 1
C69 C -0.194(2) -0.0042(16) 0.0182(11) 0.173(4) Uani 0.543(9) 1 d D U P B 1
H69A H -0.163294 -0.072759 0.030110 0.207 Uiso 0.543(9) 1 calc R U P B 1
H69B H -0.212174 -0.009770 -0.021528 0.207 Uiso 0.543(9) 1 calc R U P B 1
C70 C -0.3173(17) 0.0261(17) 0.0444(11) 0.172(4) Uani 0.543(9) 1 d D U P B 1
H70A H -0.386702 0.042666 0.016300 0.207 Uiso 0.543(9) 1 calc R U P B 1
H70B H -0.347996 -0.033538 0.063694 0.207 Uiso 0.543(9) 1 calc R U P B 1
O1 O -0.2802(16) 0.1179(15) 0.0812(7) 0.167(4) Uani 0.543(9) 1 d D U P B 1
C67A C -0.297(3) 0.007(2) 0.0126(9) 0.172(4) Uani 0.457(9) 1 d D U P B 2
H67C H -0.292653 -0.068730 0.000233 0.206 Uiso 0.457(9) 1 calc R U P B 2
H67D H -0.386155 0.028364 0.004587 0.206 Uiso 0.457(9) 1 calc R U P B 2
C68A C -0.247(3) 0.028(2) 0.0747(9) 0.170(4) Uani 0.457(9) 1 d D U P B 2
H68C H -0.312712 0.008155 0.097317 0.204 Uiso 0.457(9) 1 calc R U P B 2
H68D H -0.168055 -0.010155 0.084960 0.204 Uiso 0.457(9) 1 calc R U P B 2
C69A C -0.219(4) 0.151(2) 0.0775(10) 0.171(4) Uani 0.457(9) 1 d D U P B 2
H69C H -0.158192 0.176255 0.109637 0.205 Uiso 0.457(9) 1 calc R U P B 2
H69D H -0.298552 0.189423 0.077288 0.205 Uiso 0.457(9) 1 calc R U P B 2
C70A C -0.158(3) 0.161(2) 0.0241(10) 0.170(4) Uani 0.457(9) 1 d D U P B 2
H70C H -0.179131 0.229587 0.008951 0.204 Uiso 0.457(9) 1 calc R U P B 2
H70D H -0.063504 0.159192 0.031329 0.204 Uiso 0.457(9) 1 calc R U P B 2
O1A O -0.209(2) 0.0741(18) -0.0129(7) 0.175(4) Uani 0.457(9) 1 d D U P B 2
C2A C 0.1323(11) 0.9132(7) 0.3217(4) 0.0613(19) Uani 0.621(6) 1 d D U P A 2
H2AA H 0.093012 0.901761 0.283651 0.074 Uiso 0.621(6) 1 calc R U P A 2
H2AB H 0.215572 0.953074 0.322643 0.074 Uiso 0.621(6) 1 calc R U P A 2
C3A C 0.0410(12) 0.9826(9) 0.3549(5) 0.074(2) Uani 0.621(6) 1 d D U P A 2
H3A H 0.029076 1.053689 0.340366 0.089 Uiso 0.621(6) 1 calc R U P A 2
C4A C 0.0945(12) 0.9936(9) 0.4131(5) 0.076(2) Uani 0.621(6) 1 d D U P A 2
H4AA H 0.036260 1.035210 0.433345 0.092 Uiso 0.621(6) 1 calc R U P A 2
H4AB H 0.178199 1.034018 0.417384 0.092 Uiso 0.621(6) 1 calc R U P A 2
C5A C 0.0234(8) 0.7384(8) 0.3412(4) 0.0610(19) Uani 0.621(6) 1 d D U P A 2
H5AA H 0.037540 0.669934 0.357320 0.073 Uiso 0.621(6) 1 calc R U P A 2
H5AB H -0.013050 0.722576 0.302974 0.073 Uiso 0.621(6) 1 calc R U P A 2
C6A C -0.0766(9) 0.8039(9) 0.3725(5) 0.068(2) Uani 0.621(6) 1 d D U P A 2
H6A H -0.162070 0.764690 0.369073 0.082 Uiso 0.621(6) 1 calc R U P A 2
C7A C -0.0144(11) 0.8227(9) 0.4327(4) 0.072(2) Uani 0.621(6) 1 d D U P A 2
H7AA H -0.073724 0.860662 0.453940 0.086 Uiso 0.621(6) 1 calc R U P A 2
H7AB H 0.000687 0.753341 0.447737 0.086 Uiso 0.621(6) 1 calc R U P A 2
C8A C 0.2074(9) 0.8217(9) 0.4055(3) 0.060(2) Uani 0.621(6) 1 d D U P A 2
H8AA H 0.292309 0.860295 0.410057 0.072 Uiso 0.621(6) 1 calc R U P A 2
H8AB H 0.218182 0.752021 0.420734 0.072 Uiso 0.621(6) 1 calc R U P A 2
C9A C 0.1124(10) 0.8880(10) 0.4372(4) 0.068(2) Uani 0.621(6) 1 d D U P A 2
H9A H 0.149319 0.900741 0.475994 0.081 Uiso 0.621(6) 1 calc R U P A 2
C10A C -0.0860(11) 0.9137(11) 0.3465(5) 0.075(2) Uani 0.621(6) 1 d D U P A 2
H10C H -0.114011 0.899960 0.307376 0.090 Uiso 0.621(6) 1 calc R U P A 2
H10D H -0.152357 0.954444 0.362057 0.090 Uiso 0.621(6) 1 calc R U P A 2


_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
C1 C2 1.541(10) . ?
C1 C5 1.530(10) . ?
C1 C8 1.509(10) . ?
C1 N1 1.493(6) . ?
C1 C2A 1.517(9) . ?
C1 C5A 1.548(9) . ?
C1 C8A 1.526(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.570(12) . ?
C3 H3 0.9800 . ?
C3 C4 1.472(16) . ?
C3 C10 1.516(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C9 1.481(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.590(13) . ?
C6 H6 0.9800 . ?
C6 C7 1.527(15) . ?
C6 C10 1.548(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C9 1.495(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.555(11) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.381(6) . ?
C11 C16 1.383(6) . ?
C11 P1 1.839(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.366(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(7) . ?
C17 C22 1.375(6) . ?
C17 P1 1.826(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.402(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.522(7) . ?
C23 C26 1.520(6) . ?
C23 C29 1.534(7) . ?
C23 N2 1.479(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.553(8) . ?
C25 H25 0.9800 . ?
C25 C28 1.526(9) . ?
C25 C32 1.504(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.540(7) . ?
C27 H27 0.9800 . ?
C27 C28 1.512(9) . ?
C27 C31 1.506(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.543(8) . ?
C30 H30 0.9800 . ?
C30 C31 1.503(10) . ?
C30 C32 1.491(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.372(7) . ?
C33 C38 1.401(6) . ?
C33 P2 1.846(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.369(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(8) . ?
C39 C44 1.367(7) . ?
C39 P2 1.830(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.373(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.353(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.394(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.538(5) . ?
C45 C48 1.536(6) . ?
C45 C51 1.537(6) . ?
C45 N3 1.491(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.539(6) . ?
C47 H47 0.9800 . ?
C47 C50 1.521(7) . ?
C47 C53 1.529(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.531(6) . ?
C49 H49 0.9800 . ?
C49 C50 1.524(7) . ?
C49 C54 1.523(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.530(6) . ?
C52 H52 0.9800 . ?
C52 C53 1.521(6) . ?
C52 C54 1.521(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.375(7) . ?
C55 C60 1.395(6) . ?
C55 P3 1.826(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.373(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.362(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.368(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.395(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.394(7) . ?
C61 C66 1.390(7) . ?
C61 P3 1.840(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.371(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.381(10) . ?
C64 H64 0.9300 . ?
C64 C65 1.373(10) . ?
C65 H65 0.9300 . ?
C65 C66 1.394(8) . ?
C66 H66 0.9300 . ?
Cl1 Fe2 2.2510(14) . ?
Fe1 Fe2 2.5810(9) . ?
Fe1 N1 1.952(4) . ?
Fe1 N2 1.951(3) . ?
Fe1 P1 2.5868(13) . ?
Fe1 P2 2.6946(13) . ?
Fe1 P3 2.4441(13) . ?
Fe2 N3 1.984(3) . ?
Fe2 P1 2.5260(13) . ?
Fe2 P2 2.5037(12) . ?
N1 P1 1.645(4) . ?
N2 P2 1.643(4) . ?
N3 P3 1.648(4) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.544(9) . ?
C67 O1 1.443(9) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.531(9) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.545(9) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 O1 1.409(9) . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C67A C68A 1.550(13) . ?
C67A O1A 1.433(12) . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?
C68A C69A 1.528(13) . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C69A C70A 1.541(13) . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C70A O1A 1.399(12) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.569(11) . ?
C3A H3A 0.9800 . ?
C3A C4A 1.463(15) . ?
C3A C10A 1.516(15) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C9A 1.483(13) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.583(11) . ?
C6A H6A 0.9800 . ?
C6A C7A 1.536(13) . ?
C6A C10A 1.545(15) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C9A 1.496(13) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.556(10) . ?
C9A H9A 0.9800 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?

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
C5 C1 C2 108.3(9) . . ?
C8 C1 C2 106.5(9) . . ?
C8 C1 C5 110.2(9) . . ?
N1 C1 C2 111.7(5) . . ?
N1 C1 C5 109.6(6) . . ?
N1 C1 C8 110.4(6) . . ?
N1 C1 C2A 113.3(4) . . ?
N1 C1 C5A 105.1(5) . . ?
N1 C1 C8A 113.8(5) . . ?
C2A C1 C5A 109.3(7) . . ?
C2A C1 C8A 109.1(6) . . ?
C8A C1 C5A 105.8(6) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 C3 111.5(8) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3 111.3 . . ?
C4 C3 C2 107.9(12) . . ?
C4 C3 H3 111.3 . . ?
C4 C3 C10 110.1(12) . . ?
C10 C3 C2 104.7(13) . . ?
C10 C3 H3 111.3 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C9 113.1(10) . . ?
H4A C4 H4B 107.8 . . ?
C9 C4 H4A 109.0 . . ?
C9 C4 H4B 109.0 . . ?
C1 C5 H5A 109.4 . . ?
C1 C5 H5B 109.4 . . ?
C1 C5 C6 111.3(8) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6 112.2 . . ?
C7 C6 C5 107.7(12) . . ?
C7 C6 H6 112.2 . . ?
C7 C6 C10 110.6(11) . . ?
C10 C6 C5 101.4(12) . . ?
C10 C6 H6 112.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C7 C6 112.0(10) . . ?
C9 C7 H7A 109.2 . . ?
C9 C7 H7B 109.2 . . ?
C1 C8 H8A 109.4 . . ?
C1 C8 H8B 109.4 . . ?
C1 C8 C9 111.2(8) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C4 C9 C7 111.5(11) . . ?
C4 C9 C8 109.9(11) . . ?
C4 C9 H9 109.7 . . ?
C7 C9 C8 106.3(11) . . ?
C7 C9 H9 109.7 . . ?
C8 C9 H9 109.7 . . ?
C3 C10 C6 114.4(11) . . ?
C3 C10 H10A 108.7 . . ?
C3 C10 H10B 108.7 . . ?
C6 C10 H10A 108.7 . . ?
C6 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C16 118.3(4) . . ?
C12 C11 P1 123.8(4) . . ?
C16 C11 P1 117.8(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C18 C17 P1 119.3(3) . . ?
C22 C17 C18 118.5(4) . . ?
C22 C17 P1 121.7(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(6) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(5) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.9(5) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C29 108.2(4) . . ?
C26 C23 C24 108.7(5) . . ?
C26 C23 C29 107.1(5) . . ?
N2 C23 C24 111.7(4) . . ?
N2 C23 C26 107.5(4) . . ?
N2 C23 C29 113.4(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C25 110.7(5) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25 109.6 . . ?
C28 C25 C24 108.8(5) . . ?
C28 C25 H25 109.6 . . ?
C32 C25 C24 109.1(5) . . ?
C32 C25 H25 109.6 . . ?
C32 C25 C28 110.2(6) . . ?
C23 C26 H26A 109.2 . . ?
C23 C26 H26B 109.2 . . ?
C23 C26 C27 111.9(4) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27 109.8 . . ?
C28 C27 C26 109.2(5) . . ?
C28 C27 H27 109.8 . . ?
C31 C27 C26 108.3(6) . . ?
C31 C27 H27 109.8 . . ?
C31 C27 C28 110.0(5) . . ?
C25 C28 H28A 109.9 . . ?
C25 C28 H28B 109.9 . . ?
C27 C28 C25 109.1(5) . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C23 C29 H29A 109.7 . . ?
C23 C29 H29B 109.7 . . ?
C23 C29 C30 109.7(5) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C29 C30 H30 108.9 . . ?
C31 C30 C29 109.7(6) . . ?
C31 C30 H30 108.9 . . ?
C32 C30 C29 110.2(6) . . ?
C32 C30 H30 108.9 . . ?
C32 C30 C31 110.3(6) . . ?
C27 C31 H31A 109.7 . . ?
C27 C31 H31B 109.7 . . ?
C30 C31 C27 109.6(5) . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C25 C32 H32A 109.8 . . ?
C25 C32 H32B 109.8 . . ?
C30 C32 C25 109.5(5) . . ?
C30 C32 H32A 109.8 . . ?
C30 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C38 118.5(4) . . ?
C34 C33 P2 119.6(3) . . ?
C38 C33 P2 121.9(4) . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.3(5) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(5) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.4(5) . . ?
C37 C38 H38 119.8 . . ?
C40 C39 P2 116.0(4) . . ?
C44 C39 C40 117.9(5) . . ?
C44 C39 P2 126.0(4) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.1(6) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(7) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.7(7) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.5(7) . . ?
C44 C43 H43 120.3 . . ?
C39 C44 C43 120.6(6) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C48 C45 C46 106.8(3) . . ?
C51 C45 C46 109.5(3) . . ?
C51 C45 C48 108.1(3) . . ?
N3 C45 C46 114.7(3) . . ?
N3 C45 C48 108.9(3) . . ?
N3 C45 C51 108.6(3) . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C45 C46 C47 110.4(4) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C46 C47 H47 109.3 . . ?
C50 C47 C46 109.6(4) . . ?
C50 C47 H47 109.3 . . ?
C50 C47 C53 109.9(4) . . ?
C53 C47 C46 109.5(4) . . ?
C53 C47 H47 109.3 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 C45 110.8(4) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C48 C49 H49 109.2 . . ?
C50 C49 C48 110.0(4) . . ?
C50 C49 H49 109.2 . . ?
C54 C49 C48 109.3(4) . . ?
C54 C49 H49 109.2 . . ?
C54 C49 C50 109.9(4) . . ?
C47 C50 C49 108.6(4) . . ?
C47 C50 H50A 110.0 . . ?
C47 C50 H50B 110.0 . . ?
C49 C50 H50A 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 C45 110.6(4) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C51 C52 H52 109.4 . . ?
C53 C52 C51 109.4(4) . . ?
C53 C52 H52 109.4 . . ?
C53 C52 C54 110.1(4) . . ?
C54 C52 C51 109.2(4) . . ?
C54 C52 H52 109.4 . . ?
C47 C53 H53A 109.8 . . ?
C47 C53 H53B 109.8 . . ?
C52 C53 C47 109.4(4) . . ?
C52 C53 H53A 109.8 . . ?
C52 C53 H53B 109.8 . . ?
H53A C53 H53B 108.2 . . ?
C49 C54 H54A 109.8 . . ?
C49 C54 H54B 109.8 . . ?
C52 C54 C49 109.3(4) . . ?
C52 C54 H54A 109.8 . . ?
C52 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?
C56 C55 C60 118.1(4) . . ?
C56 C55 P3 117.2(3) . . ?
C60 C55 P3 124.6(4) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.4(5) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.6(6) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.6(5) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.5(5) . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 119.8(5) . . ?
C55 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C62 C61 P3 127.6(4) . . ?
C66 C61 C62 117.9(5) . . ?
C66 C61 P3 114.5(4) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.5(6) . . ?
C63 C62 H62 119.2 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 119.9(7) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0(6) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.1(6) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 120.5(6) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
Fe2 Fe1 P1 58.52(3) . . ?
Fe2 Fe1 P2 56.61(3) . . ?
N1 Fe1 Fe2 96.67(11) . . ?
N1 Fe1 P1 39.47(11) . . ?
N1 Fe1 P2 132.34(11) . . ?
N1 Fe1 P3 114.30(11) . . ?
N2 Fe1 Fe2 93.87(11) . . ?
N2 Fe1 N1 137.30(16) . . ?
N2 Fe1 P1 123.95(12) . . ?
N2 Fe1 P2 37.28(11) . . ?
N2 Fe1 P3 108.14(12) . . ?
P1 Fe1 P2 97.95(4) . . ?
P3 Fe1 Fe2 69.14(3) . . ?
P3 Fe1 P1 105.13(4) . . ?
P3 Fe1 P2 93.46(4) . . ?
Cl1 Fe2 Fe1 153.61(5) . . ?
Cl1 Fe2 P1 101.97(5) . . ?
Cl1 Fe2 P2 105.97(5) . . ?
N3 Fe2 Cl1 119.04(11) . . ?
N3 Fe2 Fe1 87.19(10) . . ?
N3 Fe2 P1 114.54(11) . . ?
N3 Fe2 P2 109.28(11) . . ?
P1 Fe2 Fe1 60.85(3) . . ?
P2 Fe2 Fe1 63.98(3) . . ?
P2 Fe2 P1 104.80(4) . . ?
C1 N1 Fe1 135.7(3) . . ?
C1 N1 P1 132.6(3) . . ?
P1 N1 Fe1 91.57(17) . . ?
C23 N2 Fe1 127.7(3) . . ?
C23 N2 P2 132.4(3) . . ?
P2 N2 Fe1 96.76(17) . . ?
C45 N3 Fe2 125.4(3) . . ?
C45 N3 P3 131.3(3) . . ?
P3 N3 Fe2 103.17(17) . . ?
C11 P1 Fe1 141.23(14) . . ?
C11 P1 Fe2 111.17(15) . . ?
C17 P1 C11 102.06(19) . . ?
C17 P1 Fe1 116.48(15) . . ?
C17 P1 Fe2 109.95(15) . . ?
Fe2 P1 Fe1 60.63(3) . . ?
N1 P1 C11 113.19(19) . . ?
N1 P1 C17 112.5(2) . . ?
N1 P1 Fe1 48.96(13) . . ?
N1 P1 Fe2 107.90(13) . . ?
C33 P2 Fe1 132.50(15) . . ?
C33 P2 Fe2 117.44(15) . . ?
C39 P2 C33 98.9(2) . . ?
C39 P2 Fe1 128.23(15) . . ?
C39 P2 Fe2 107.05(15) . . ?
Fe2 P2 Fe1 59.40(3) . . ?
N2 P2 C33 112.98(19) . . ?
N2 P2 C39 115.4(2) . . ?
N2 P2 Fe1 45.96(12) . . ?
N2 P2 Fe2 105.35(13) . . ?
C55 P3 C61 100.8(2) . . ?
C55 P3 Fe1 119.07(15) . . ?
C61 P3 Fe1 110.08(15) . . ?
N3 P3 C55 110.55(18) . . ?
N3 P3 C61 117.2(2) . . ?
N3 P3 Fe1 100.06(13) . . ?
H67A C67 H67B 109.1 . . ?
C68 C67 H67A 111.2 . . ?
C68 C67 H67B 111.2 . . ?
O1 C67 H67A 111.2 . . ?
O1 C67 H67B 111.2 . . ?
O1 C67 C68 102.8(9) . . ?
C67 C68 H68A 111.2 . . ?
C67 C68 H68B 111.2 . . ?
H68A C68 H68B 109.1 . . ?
C69 C68 C67 102.8(9) . . ?
C69 C68 H68A 111.2 . . ?
C69 C68 H68B 111.2 . . ?
C68 C69 H69A 110.9 . . ?
C68 C69 H69B 110.9 . . ?
C68 C69 C70 104.3(8) . . ?
H69A C69 H69B 108.9 . . ?
C70 C69 H69A 110.9 . . ?
C70 C69 H69B 110.9 . . ?
C69 C70 H70A 110.4 . . ?
C69 C70 H70B 110.4 . . ?
H70A C70 H70B 108.6 . . ?
O1 C70 C69 106.5(9) . . ?
O1 C70 H70A 110.4 . . ?
O1 C70 H70B 110.4 . . ?
C70 O1 C67 107.3(10) . . ?
H67C C67A H67D 109.0 . . ?
C68A C67A H67C 111.0 . . ?
C68A C67A H67D 111.0 . . ?
O1A C67A H67C 111.0 . . ?
O1A C67A H67D 111.0 . . ?
O1A C67A C68A 103.6(12) . . ?
C67A C68A H68C 112.0 . . ?
C67A C68A H68D 112.0 . . ?
H68C C68A H68D 109.6 . . ?
C69A C68A C67A 99.1(13) . . ?
C69A C68A H68C 112.0 . . ?
C69A C68A H68D 112.0 . . ?
C68A C69A H69C 111.6 . . ?
C68A C69A H69D 111.6 . . ?
C68A C69A C70A 100.6(12) . . ?
H69C C69A H69D 109.4 . . ?
C70A C69A H69C 111.6 . . ?
C70A C69A H69D 111.6 . . ?
C69A C70A H70C 110.3 . . ?
C69A C70A H70D 110.3 . . ?
H70C C70A H70D 108.5 . . ?
O1A C70A C69A 107.2(12) . . ?
O1A C70A H70C 110.3 . . ?
O1A C70A H70D 110.3 . . ?
C70A O1A C67A 109.7(12) . . ?
C1 C2A H2AA 109.1 . . ?
C1 C2A H2AB 109.1 . . ?
C1 C2A C3A 112.3(7) . . ?
H2AA C2A H2AB 107.9 . . ?
C3A C2A H2AA 109.1 . . ?
C3A C2A H2AB 109.1 . . ?
C2A C3A H3A 111.3 . . ?
C4A C3A C2A 109.6(10) . . ?
C4A C3A H3A 111.3 . . ?
C4A C3A C10A 110.1(9) . . ?
C10A C3A C2A 102.8(10) . . ?
C10A C3A H3A 111.3 . . ?
C3A C4A H4AA 108.9 . . ?
C3A C4A H4AB 108.9 . . ?
C3A C4A C9A 113.3(9) . . ?
H4AA C4A H4AB 107.7 . . ?
C9A C4A H4AA 108.9 . . ?
C9A C4A H4AB 108.9 . . ?
C1 C5A H5AA 109.4 . . ?
C1 C5A H5AB 109.4 . . ?
C1 C5A C6A 111.0(6) . . ?
H5AA C5A H5AB 108.0 . . ?
C6A C5A H5AA 109.4 . . ?
C6A C5A H5AB 109.4 . . ?
C5A C6A H6A 111.6 . . ?
C7A C6A C5A 106.4(9) . . ?
C7A C6A H6A 111.6 . . ?
C7A C6A C10A 109.6(9) . . ?
C10A C6A C5A 105.6(9) . . ?
C10A C6A H6A 111.6 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 108.1 . . ?
C9A C7A C6A 110.7(8) . . ?
C9A C7A H7AA 109.5 . . ?
C9A C7A H7AB 109.5 . . ?
C1 C8A H8AA 109.4 . . ?
C1 C8A H8AB 109.4 . . ?
C1 C8A C9A 111.0(6) . . ?
H8AA C8A H8AB 108.0 . . ?
C9A C8A H8AA 109.4 . . ?
C9A C8A H8AB 109.4 . . ?
C4A C9A C7A 111.3(8) . . ?
C4A C9A C8A 109.1(9) . . ?
C4A C9A H9A 109.5 . . ?
C7A C9A C8A 108.0(9) . . ?
C7A C9A H9A 109.5 . . ?
C8A C9A H9A 109.5 . . ?
C3A C10A C6A 114.1(9) . . ?
C3A C10A H10C 108.7 . . ?
C3A C10A H10D 108.7 . . ?
C6A C10A H10C 108.7 . . ?
C6A C10A H10D 108.7 . . ?
H10C C10A H10D 107.6 . . ?

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
C1 C2 C3 C4 59.1(16) . . . . ?
C1 C2 C3 C10 -58.1(15) . . . . ?
C1 C5 C6 C7 -54.0(16) . . . . ?
C1 C5 C6 C10 62.2(15) . . . . ?
C1 C8 C9 C4 -58.4(15) . . . . ?
C1 C8 C9 C7 62.5(14) . . . . ?
C1 N1 P1 C11 38.0(5) . . . . ?
C1 N1 P1 C17 -77.1(4) . . . . ?
C1 N1 P1 Fe1 176.7(5) . . . . ?
C1 N1 P1 Fe2 161.4(4) . . . . ?
C1 C2A C3A C4A 54.7(13) . . . . ?
C1 C2A C3A C10A -62.4(12) . . . . ?
C1 C5A C6A C7A -60.8(11) . . . . ?
C1 C5A C6A C10A 55.6(11) . . . . ?
C1 C8A C9A C4A -58.1(12) . . . . ?
C1 C8A C9A C7A 63.0(11) . . . . ?
C2 C1 C5 C6 -61.9(14) . . . . ?
C2 C1 C8 C9 58.6(13) . . . . ?
C2 C1 N1 Fe1 -143.6(8) . . . . ?
C2 C1 N1 P1 41.2(9) . . . . ?
C2 C3 C4 C9 -57.9(15) . . . . ?
C2 C3 C10 C6 65.1(16) . . . . ?
C3 C4 C9 C7 -59.5(15) . . . . ?
C3 C4 C9 C8 58.2(15) . . . . ?
C4 C3 C10 C6 -50.6(17) . . . . ?
C5 C1 C2 C3 58.9(13) . . . . ?
C5 C1 C8 C9 -58.7(14) . . . . ?
C5 C1 N1 Fe1 -23.5(9) . . . . ?
C5 C1 N1 P1 161.2(8) . . . . ?
C5 C6 C7 C9 60.6(15) . . . . ?
C5 C6 C10 C3 -66.1(15) . . . . ?
C6 C7 C9 C4 55.6(15) . . . . ?
C6 C7 C9 C8 -64.2(14) . . . . ?
C7 C6 C10 C3 47.9(16) . . . . ?
C8 C1 C2 C3 -59.7(13) . . . . ?
C8 C1 C5 C6 54.3(14) . . . . ?
C8 C1 N1 Fe1 98.1(8) . . . . ?
C8 C1 N1 P1 -77.2(9) . . . . ?
C10 C3 C4 C9 55.8(16) . . . . ?
C10 C6 C7 C9 -49.4(15) . . . . ?
C11 C12 C13 C14 1.0(9) . . . . ?
C12 C11 C16 C15 1.0(8) . . . . ?
C12 C11 P1 C17 32.5(5) . . . . ?
C12 C11 P1 Fe1 -141.3(3) . . . . ?
C12 C11 P1 Fe2 149.7(4) . . . . ?
C12 C11 P1 N1 -88.7(4) . . . . ?
C12 C13 C14 C15 -0.9(9) . . . . ?
C13 C14 C15 C16 1.0(10) . . . . ?
C14 C15 C16 C11 -1.0(9) . . . . ?
C16 C11 C12 C13 -1.0(8) . . . . ?
C16 C11 P1 C17 -150.6(4) . . . . ?
C16 C11 P1 Fe1 35.6(5) . . . . ?
C16 C11 P1 Fe2 -33.4(4) . . . . ?
C16 C11 P1 N1 88.2(4) . . . . ?
C17 C18 C19 C20 0.3(8) . . . . ?
C18 C17 C22 C21 -4.0(8) . . . . ?
C18 C17 P1 C11 53.2(4) . . . . ?
C18 C17 P1 Fe1 -131.2(3) . . . . ?
C18 C17 P1 Fe2 -64.9(4) . . . . ?
C18 C17 P1 N1 174.8(3) . . . . ?
C18 C19 C20 C21 -0.8(9) . . . . ?
C19 C20 C21 C22 -1.0(9) . . . . ?
C20 C21 C22 C17 3.5(9) . . . . ?
C22 C17 C18 C19 2.2(7) . . . . ?
C22 C17 P1 C11 -135.1(4) . . . . ?
C22 C17 P1 Fe1 40.5(4) . . . . ?
C22 C17 P1 Fe2 106.8(4) . . . . ?
C22 C17 P1 N1 -13.5(5) . . . . ?
C23 C24 C25 C28 60.4(7) . . . . ?
C23 C24 C25 C32 -59.9(7) . . . . ?
C23 C26 C27 C28 -59.2(7) . . . . ?
C23 C26 C27 C31 60.6(7) . . . . ?
C23 C29 C30 C31 -61.1(8) . . . . ?
C23 C29 C30 C32 60.5(7) . . . . ?
C23 N2 P2 C33 32.8(5) . . . . ?
C23 N2 P2 C39 -79.9(5) . . . . ?
C23 N2 P2 Fe1 160.5(5) . . . . ?
C23 N2 P2 Fe2 162.3(4) . . . . ?
C24 C23 C26 C27 57.1(7) . . . . ?
C24 C23 C29 C30 -58.3(6) . . . . ?
C24 C23 N2 Fe1 90.6(5) . . . . ?
C24 C23 N2 P2 -64.6(6) . . . . ?
C24 C25 C28 C27 -61.3(7) . . . . ?
C24 C25 C32 C30 60.2(7) . . . . ?
C26 C23 C24 C25 -57.4(6) . . . . ?
C26 C23 C29 C30 58.8(7) . . . . ?
C26 C23 N2 Fe1 -28.6(6) . . . . ?
C26 C23 N2 P2 176.2(4) . . . . ?
C26 C27 C28 C25 60.5(7) . . . . ?
C26 C27 C31 C30 -60.0(7) . . . . ?
C28 C25 C32 C30 -59.2(7) . . . . ?
C28 C27 C31 C30 59.3(7) . . . . ?
C29 C23 C24 C25 58.6(6) . . . . ?
C29 C23 C26 C27 -59.6(7) . . . . ?
C29 C23 N2 Fe1 -146.9(4) . . . . ?
C29 C23 N2 P2 57.9(6) . . . . ?
C29 C30 C31 C27 61.4(8) . . . . ?
C29 C30 C32 C25 -61.3(7) . . . . ?
C31 C27 C28 C25 -58.2(7) . . . . ?
C31 C30 C32 C25 60.0(7) . . . . ?
C32 C25 C28 C27 58.3(7) . . . . ?
C32 C30 C31 C27 -60.2(7) . . . . ?
C33 C34 C35 C36 0.2(8) . . . . ?
C34 C33 C38 C37 -0.7(7) . . . . ?
C34 C33 P2 C39 -151.4(4) . . . . ?
C34 C33 P2 Fe1 35.6(5) . . . . ?
C34 C33 P2 Fe2 -36.8(4) . . . . ?
C34 C33 P2 N2 86.1(4) . . . . ?
C34 C35 C36 C37 -1.5(9) . . . . ?
C35 C36 C37 C38 1.6(9) . . . . ?
C36 C37 C38 C33 -0.5(8) . . . . ?
C38 C33 C34 C35 0.9(7) . . . . ?
C38 C33 P2 C39 31.1(4) . . . . ?
C38 C33 P2 Fe1 -141.9(3) . . . . ?
C38 C33 P2 Fe2 145.7(3) . . . . ?
C38 C33 P2 N2 -91.4(4) . . . . ?
C39 C40 C41 C42 0.1(9) . . . . ?
C40 C39 C44 C43 -2.4(8) . . . . ?
C40 C39 P2 C33 61.0(4) . . . . ?
C40 C39 P2 Fe1 -125.5(3) . . . . ?
C40 C39 P2 Fe2 -61.4(4) . . . . ?
C40 C39 P2 N2 -178.2(4) . . . . ?
C40 C41 C42 C43 -1.2(10) . . . . ?
C41 C42 C43 C44 0.6(10) . . . . ?
C42 C43 C44 C39 1.3(9) . . . . ?
C44 C39 C40 C41 1.7(8) . . . . ?
C44 C39 P2 C33 -120.8(4) . . . . ?
C44 C39 P2 Fe1 52.6(5) . . . . ?
C44 C39 P2 Fe2 116.8(4) . . . . ?
C44 C39 P2 N2 -0.1(5) . . . . ?
C45 C46 C47 C50 61.8(5) . . . . ?
C45 C46 C47 C53 -58.9(5) . . . . ?
C45 C48 C49 C50 -60.8(5) . . . . ?
C45 C48 C49 C54 60.0(5) . . . . ?
C45 C51 C52 C53 59.8(5) . . . . ?
C45 C51 C52 C54 -60.7(5) . . . . ?
C45 N3 P3 C55 51.5(4) . . . . ?
C45 N3 P3 C61 -63.2(4) . . . . ?
C45 N3 P3 Fe1 177.9(3) . . . . ?
C46 C45 C48 C49 59.5(5) . . . . ?
C46 C45 C51 C52 -57.5(5) . . . . ?
C46 C45 N3 Fe2 175.8(3) . . . . ?
C46 C45 N3 P3 -8.8(6) . . . . ?
C46 C47 C50 C49 -60.0(5) . . . . ?
C46 C47 C53 C52 60.7(5) . . . . ?
C48 C45 C46 C47 -59.9(5) . . . . ?
C48 C45 C51 C52 58.6(4) . . . . ?
C48 C45 N3 Fe2 56.1(4) . . . . ?
C48 C45 N3 P3 -128.4(4) . . . . ?
C48 C49 C50 C47 59.6(5) . . . . ?
C48 C49 C54 C52 -60.6(5) . . . . ?
C50 C47 C53 C52 -59.7(5) . . . . ?
C50 C49 C54 C52 60.3(5) . . . . ?
C51 C45 C46 C47 56.9(5) . . . . ?
C51 C45 C48 C49 -58.3(4) . . . . ?
C51 C45 N3 Fe2 -61.3(4) . . . . ?
C51 C45 N3 P3 114.1(4) . . . . ?
C51 C52 C53 C47 -61.1(5) . . . . ?
C51 C52 C54 C49 61.0(5) . . . . ?
C53 C47 C50 C49 60.4(5) . . . . ?
C53 C52 C54 C49 -59.2(5) . . . . ?
C54 C49 C50 C47 -60.8(5) . . . . ?
C54 C52 C53 C47 58.9(5) . . . . ?
C55 C56 C57 C58 0.6(10) . . . . ?
C56 C55 C60 C59 -0.5(8) . . . . ?
C56 C55 P3 C61 -171.1(4) . . . . ?
C56 C55 P3 Fe1 -50.7(4) . . . . ?
C56 C55 P3 N3 64.3(4) . . . . ?
C56 C57 C58 C59 -1.4(10) . . . . ?
C57 C58 C59 C60 1.2(9) . . . . ?
C58 C59 C60 C55 -0.3(9) . . . . ?
C60 C55 C56 C57 0.4(8) . . . . ?
C60 C55 P3 C61 8.6(5) . . . . ?
C60 C55 P3 Fe1 129.0(4) . . . . ?
C60 C55 P3 N3 -116.0(4) . . . . ?
C61 C62 C63 C64 0.0(9) . . . . ?
C62 C61 C66 C65 -0.5(7) . . . . ?
C62 C61 P3 C55 -99.9(5) . . . . ?
C62 C61 P3 Fe1 133.5(4) . . . . ?
C62 C61 P3 N3 20.1(5) . . . . ?
C62 C63 C64 C65 1.2(10) . . . . ?
C63 C64 C65 C66 -2.0(10) . . . . ?
C64 C65 C66 C61 1.6(9) . . . . ?
C66 C61 C62 C63 -0.3(8) . . . . ?
C66 C61 P3 C55 77.9(4) . . . . ?
C66 C61 P3 Fe1 -48.7(4) . . . . ?
C66 C61 P3 N3 -162.1(3) . . . . ?
Fe1 N1 P1 C11 -138.73(17) . . . . ?
Fe1 N1 P1 C17 106.20(19) . . . . ?
Fe1 N1 P1 Fe2 -15.28(15) . . . . ?
Fe1 N2 P2 C33 -127.64(19) . . . . ?
Fe1 N2 P2 C39 119.6(2) . . . . ?
Fe1 N2 P2 Fe2 1.82(18) . . . . ?
Fe2 N3 P3 C55 -132.33(19) . . . . ?
Fe2 N3 P3 C61 113.0(2) . . . . ?
Fe2 N3 P3 Fe1 -5.93(16) . . . . ?
N1 C1 C2 C3 179.7(10) . . . . ?
N1 C1 C5 C6 176.0(10) . . . . ?
N1 C1 C8 C9 -180.0(10) . . . . ?
N1 C1 C2A C3A 177.7(8) . . . . ?
N1 C1 C5A C6A -178.3(7) . . . . ?
N1 C1 C8A C9A -176.2(7) . . . . ?
N2 C23 C24 C25 -175.9(5) . . . . ?
N2 C23 C26 C27 178.2(5) . . . . ?
N2 C23 C29 C30 177.3(5) . . . . ?
N3 C45 C46 C47 179.3(4) . . . . ?
N3 C45 C48 C49 -176.1(3) . . . . ?
N3 C45 C51 C52 176.6(3) . . . . ?
P1 C11 C12 C13 175.9(4) . . . . ?
P1 C11 C16 C15 -176.0(4) . . . . ?
P1 C17 C18 C19 174.1(4) . . . . ?
P1 C17 C22 C21 -175.8(4) . . . . ?
P2 C33 C34 C35 -176.7(4) . . . . ?
P2 C33 C38 C37 176.8(4) . . . . ?
P2 C39 C40 C41 -180.0(5) . . . . ?
P2 C39 C44 C43 179.5(4) . . . . ?
P3 C55 C56 C57 -179.9(5) . . . . ?
P3 C55 C60 C59 179.8(4) . . . . ?
P3 C61 C62 C63 177.4(4) . . . . ?
P3 C61 C66 C65 -178.5(4) . . . . ?
C67 C68 C69 C70 -17(3) . . . . ?
C68 C67 O1 C70 -42(2) . . . . ?
C68 C69 C70 O1 -7(3) . . . . ?
C69 C70 O1 C67 31(2) . . . . ?
O1 C67 C68 C69 35(2) . . . . ?
C67A C68A C69A C70A -41(2) . . . . ?
C68A C67A O1A C70A -26(3) . . . . ?
C68A C69A C70A O1A 28(3) . . . . ?
C69A C70A O1A C67A -1(3) . . . . ?
O1A C67A C68A C69A 42(3) . . . . ?
C2A C1 N1 Fe1 -107.7(7) . . . . ?
C2A C1 N1 P1 77.0(7) . . . . ?
C2A C1 C5A C6A -56.4(10) . . . . ?
C2A C1 C8A C9A 56.2(10) . . . . ?
C2A C3A C4A C9A -57.3(13) . . . . ?
C2A C3A C10A C6A 65.3(12) . . . . ?
C3A C4A C9A C7A -59.6(12) . . . . ?
C3A C4A C9A C8A 59.5(12) . . . . ?
C4A C3A C10A C6A -51.5(13) . . . . ?
C5A C1 N1 Fe1 11.6(7) . . . . ?
C5A C1 N1 P1 -163.7(5) . . . . ?
C5A C1 C2A C3A 60.8(11) . . . . ?
C5A C1 C8A C9A -61.3(10) . . . . ?
C5A C6A C7A C9A 61.1(11) . . . . ?
C5A C6A C10A C3A -63.6(12) . . . . ?
C6A C7A C9A C4A 57.4(11) . . . . ?
C6A C7A C9A C8A -62.4(11) . . . . ?
C7A C6A C10A C3A 50.7(12) . . . . ?
C8A C1 N1 Fe1 126.9(6) . . . . ?
C8A C1 N1 P1 -48.4(7) . . . . ?
C8A C1 C2A C3A -54.4(11) . . . . ?
C8A C1 C5A C6A 60.9(10) . . . . ?
C10A C3A C4A C9A 55.1(13) . . . . ?
C10A C6A C7A C9A -52.6(11) . . . . ?

_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_6
_database_code_depnum_ccdc_archive 'CCDC 2063197'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2024-10-06 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_6                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note
RESPONSE: The missing FCF reflections below theta(min) were caused
 by the high beamstop theta(min) limit set.
;
# end Validation Reply Form
_audit_creation_date             2024-09-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H58 Cl Fe2 N4 P3, 3(C4 H8 O)'
_chemical_formula_sum            'C76 H82 Cl Fe2 N4 O3 P3'
_chemical_formula_weight         1339.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.770(2)
_cell_length_b                   12.4984(12)
_cell_length_c                   33.750(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.105(3)
_cell_angle_gamma                90
_cell_volume                     7453.1(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9533
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            297703
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.516
_diffrn_reflns_theta_min         2.783
_diffrn_ambient_temperature      273(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11060
_reflns_number_total             18089
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1186
_refine_ls_number_reflns         18089
_refine_ls_number_restraints     1439
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0737
_refine_ls_restrained_S_all      1.054
_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)+(0.1053P)²+9.1673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2369
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O1-C68 = O1-C65 = O2-C72 = O2-C69 = O3-C73 = O3-C76 = O4-C77 = O4-C80
 1.43 with sigma of 0.01
 C72-C71 = C70-C69 = C71-C70 = C68-C67 = C67-C66 = C66-C65 = C74-C73 = C75-C74
 = C76-C75 = C78-C77 = C79-C78 = C80-C79
 1.54 with sigma of 0.01
 O1-C66 = O1-C67 = O2-C70 = O2-C71 = O3-C74 = O3-C75 = O4-C78 = O4-C79
 2.426 with sigma of 0.02
 C68-C66 = C67-C65 = C72-C70 = C71-C69 = C73-C75 = C76-C74 = C77-C79 = C80-C78
 2.515 with sigma of 0.02
 C68-C65 = C72-C69 = C73-C76 = C77-C80
 2.336 with sigma of 0.02
3. Restrained planarity
 C42A, C40A, C39, C43A, C41A, C44A, N4
 with sigma of 0.01
 C64A, C62A, C61A, C59A, C63A, C60A, P3
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C73 \\sim C74 \\sim C75 \\sim C76 \\sim O3 \\sim C73A \\sim C74A \\sim C75A
\\sim C76A \\sim O3A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C65 \\sim C66 \\sim C67 \\sim C68 \\sim O1 \\sim C65A \\sim C66A \\sim C67A
\\sim C68A \\sim O1A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C77 \\sim C78 \\sim C79 \\sim C80 \\sim O4 \\sim C77A \\sim C78A \\sim C79A
\\sim C80A \\sim O4A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C69 \\sim C70 \\sim C71 \\sim C72 \\sim O2 \\sim C69A \\sim C70A \\sim C71A
\\sim C72A \\sim O2A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C40A \\sim C41A
\\sim C42A \\sim C43A \\sim C44A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
P3 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C53A \\sim C54A \\sim C55A
\\sim C56A \\sim C57A \\sim C58A \\sim C59A \\sim C60A \\sim C61A \\sim C62A
\\sim C63A \\sim C64A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C73A) \\sim Ueq, Uanis(C74A) \\sim Ueq,
Uanis(C75A) \\sim Ueq, Uanis(C76A) \\sim Ueq, Uanis(O3A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C77A) \\sim Ueq, Uanis(C78A) \\sim Ueq,
Uanis(C79A) \\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Same fragment restrains
{C39, C40A, C41A, C42A, C43A, C44A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C39, C40, C41, C42, C43, C44}
{P3, C53A, C54A, C55A, C56A, C57A, C58A, C59A, C60A, C61A, C62A, C63A, C64A}
sigma for 1-2: 0.01, 1-3: 0.02
as in
{P3, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64}
{C65A, C66A, C67A, C68A, O1A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C65, C66, C67, C68, O1}
{C69A, C70A, C71A, C72A, O2A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C69, C70, C71, C72, O2}
{C73A, C74A, C75A, C76A, O3A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C73, C74, C75, C76, O3}
{C77A, C78A, C79A, C80A, O4A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C77, C78, C79, C80, O4}
6. Others
 Sof(C65A)=Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C67A)=
 Sof(H67C)=Sof(H67D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=Sof(O1A)=1-FVAR(1)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(O1)=FVAR(1)
 Sof(C69A)=Sof(H69C)=Sof(H69D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C71A)=
 Sof(H71C)=Sof(H71D)=Sof(C72A)=Sof(H72C)=Sof(H72D)=Sof(O2A)=1-FVAR(2)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=Sof(H71A)=
 Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(O2)=FVAR(2)
 Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=Sof(H74C)=Sof(H74D)=Sof(C75A)=
 Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76C)=Sof(H76D)=Sof(O3A)=0.5*(1-FVAR(4))
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75A)=
 Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(O3)=0.5*FVAR(4)
 Sof(C77A)=Sof(H77C)=Sof(H77D)=Sof(C78A)=Sof(H78C)=Sof(H78D)=Sof(C79A)=
 Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=Sof(O4A)=0.5*(1-FVAR(5))
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=Sof(H79A)=
 Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(O4)=0.5*FVAR(5)
 Sof(C53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=
 Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(C60A)=Sof(H60A)=
 Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=
 Sof(H64A)=1-FVAR(5)
 Sof(C53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=Sof(C57)=
 Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=
 Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=FVAR(5)
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=
 Sof(H43A)=Sof(C44A)=Sof(H44A)=1-FVAR(6)
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=
 Sof(C44)=Sof(H44)=FVAR(6)
7.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C26(H26A,H26B), C45(H45A,H45B), C52(H52A,H52B), C65(H65A,H65B),
 C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,
 H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B),
 C80(H80A,H80B), C65A(H65C,H65D), C66A(H66C,H66D), C67A(H67C,H67D), C68A(H68C,
 H68D), C69A(H69C,H69D), C70A(H70C,H70D), C71A(H71C,H71D), C72A(H72C,H72D),
 C73A(H73C,H73D), C74A(H74C,H74D), C75A(H75C,H75D), C76A(H76C,H76D), C77A(H77C,
 H77D), C78A(H78C,H78D), C79A(H79C,H79D), C80A(H80C,H80D)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49), C50(H50),
 C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61),
  C62(H62), C63(H63), C64(H64), C54A(H54A), C55A(H55A), C56A(H56A), C57A(H57A),
 C58A(H58A), C60A(H60A), C61A(H61A), C62A(H62A), C63A(H63A), C64A(H64A),
 C40A(H40A), C41A(H41A), C42A(H42A), C43A(H43A), C44A(H44A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4429(3) 0.4660(3) 0.38939(14) 0.0580(10) Uani 1 1 d . . . . .
C2 C 0.4473(3) 0.3645(4) 0.40716(15) 0.0680(12) Uani 1 1 d . . . . .
H2 H 0.488172 0.348009 0.425695 0.082 Uiso 1 1 calc R U . . .
C3 C 0.3921(4) 0.2888(4) 0.3976(2) 0.0897(17) Uani 1 1 d . . . . .
H3 H 0.395696 0.222444 0.410177 0.108 Uiso 1 1 calc R U . . .
C4 C 0.3319(4) 0.3099(5) 0.3698(2) 0.102(2) Uani 1 1 d . . . . .
H4 H 0.296913 0.256536 0.362083 0.123 Uiso 1 1 calc R U . . .
C5 C 0.3236(3) 0.4108(6) 0.3535(2) 0.0936(18) Uani 1 1 d . . . . .
H5 H 0.280904 0.426961 0.336144 0.112 Uiso 1 1 calc R U . . .
C6 C 0.3786(3) 0.4886(4) 0.36287(16) 0.0722(13) Uani 1 1 d . . . . .
H6 H 0.372786 0.556193 0.351432 0.087 Uiso 1 1 calc R U . . .
C7 C 0.5518(3) 0.5345(3) 0.43151(13) 0.0566(10) Uani 1 1 d . . . . .
H7A H 0.592683 0.485836 0.427270 0.068 Uiso 1 1 calc R U . . .
H7B H 0.525429 0.506915 0.453097 0.068 Uiso 1 1 calc R U . . .
C8 C 0.5183(3) 0.7282(3) 0.47298(13) 0.0577(10) Uani 1 1 d . . . . .
C9 C 0.4459(3) 0.6880(4) 0.47165(16) 0.0726(13) Uani 1 1 d . . . . .
H9 H 0.431840 0.629360 0.455605 0.087 Uiso 1 1 calc R U . . .
C10 C 0.3929(4) 0.7356(5) 0.49454(19) 0.0924(18) Uani 1 1 d . . . . .
H10 H 0.344328 0.707753 0.494064 0.111 Uiso 1 1 calc R U . . .
C11 C 0.4139(4) 0.8237(5) 0.51758(18) 0.0913(18) Uani 1 1 d . . . . .
H11 H 0.379004 0.855693 0.532483 0.110 Uiso 1 1 calc R U . . .
C12 C 0.4851(4) 0.8645(4) 0.51883(17) 0.0867(17) Uani 1 1 d . . . . .
H12 H 0.498547 0.924069 0.534509 0.104 Uiso 1 1 calc R U . . .
C13 C 0.5381(3) 0.8170(4) 0.49658(16) 0.0740(13) Uani 1 1 d . . . . .
H13 H 0.586738 0.844927 0.497575 0.089 Uiso 1 1 calc R U . . .
C14 C 0.6680(3) 0.6424(3) 0.48169(13) 0.0587(10) Uani 1 1 d . . . . .
C15 C 0.6616(3) 0.5679(5) 0.51171(17) 0.0825(15) Uani 1 1 d . . . . .
H15 H 0.615946 0.531875 0.512454 0.099 Uiso 1 1 calc R U . . .
C16 C 0.7199(4) 0.5458(6) 0.5401(2) 0.0994(19) Uani 1 1 d . . . . .
H16 H 0.713822 0.495644 0.559840 0.119 Uiso 1 1 calc R U . . .
C17 C 0.7872(4) 0.5976(7) 0.5394(2) 0.107(2) Uani 1 1 d . . . . .
H17 H 0.827379 0.582230 0.558515 0.128 Uiso 1 1 calc R U . . .
C18 C 0.7957(4) 0.6732(7) 0.5102(2) 0.121(3) Uani 1 1 d . . . . .
H18 H 0.841402 0.709139 0.509692 0.145 Uiso 1 1 calc R U . . .
C19 C 0.7354(3) 0.6946(5) 0.48183(17) 0.0893(17) Uani 1 1 d . . . . .
H19 H 0.741072 0.745887 0.462393 0.107 Uiso 1 1 calc R U . . .
C20 C 0.7943(2) 0.7799(3) 0.38422(13) 0.0563(10) Uani 1 1 d . . . . .
C21 C 0.8625(3) 0.7389(5) 0.40213(18) 0.0797(14) Uani 1 1 d . . . . .
H21 H 0.864682 0.668581 0.411211 0.096 Uiso 1 1 calc R U . . .
C22 C 0.9274(3) 0.8019(6) 0.4066(2) 0.105(2) Uani 1 1 d . . . . .
H22 H 0.972290 0.773429 0.418891 0.126 Uiso 1 1 calc R U . . .
C23 C 0.9259(4) 0.9058(6) 0.3930(3) 0.113(2) Uani 1 1 d . . . . .
H23 H 0.969620 0.947133 0.395284 0.136 Uiso 1 1 calc R U . . .
C24 C 0.8581(4) 0.9471(5) 0.3761(2) 0.0895(17) Uani 1 1 d . . . . .
H24 H 0.855838 1.017682 0.367297 0.107 Uiso 1 1 calc R U . . .
C25 C 0.7941(3) 0.8858(4) 0.37200(14) 0.0642(11) Uani 1 1 d . . . . .
H25 H 0.749044 0.916008 0.360678 0.077 Uiso 1 1 calc R U . . .
C26 C 0.7370(2) 0.6041(3) 0.37946(14) 0.0560(10) Uani 1 1 d . . . . .
H26A H 0.733435 0.577753 0.406223 0.067 Uiso 1 1 calc R U . . .
H26B H 0.786637 0.586003 0.372014 0.067 Uiso 1 1 calc R U . . .
C27 C 0.6787(3) 0.3992(3) 0.35713(13) 0.0552(10) Uani 1 1 d . . . . .
C28 C 0.7491(3) 0.3533(4) 0.3567(2) 0.0884(17) Uani 1 1 d . . . . .
H28 H 0.789327 0.393339 0.349108 0.106 Uiso 1 1 calc R U . . .
C29 C 0.7597(4) 0.2473(4) 0.3676(2) 0.097(2) Uani 1 1 d . . . . .
H29 H 0.807477 0.216942 0.367628 0.117 Uiso 1 1 calc R U . . .
C30 C 0.7019(4) 0.1869(4) 0.37811(17) 0.0839(16) Uani 1 1 d . . . . .
H30 H 0.710174 0.116084 0.385870 0.101 Uiso 1 1 calc R U . . .
C31 C 0.6317(3) 0.2302(4) 0.37730(17) 0.0767(14) Uani 1 1 d . . . . .
H31 H 0.591455 0.188132 0.383608 0.092 Uiso 1 1 calc R U . . .
C32 C 0.6196(3) 0.3358(3) 0.36722(15) 0.0672(12) Uani 1 1 d . . . . .
H32 H 0.571442 0.364954 0.367175 0.081 Uiso 1 1 calc R U . . .
C33 C 0.7038(2) 0.5510(3) 0.29726(13) 0.0557(10) Uani 1 1 d . . . . .
C34 C 0.7448(3) 0.6398(4) 0.28682(15) 0.0686(12) Uani 1 1 d . . . . .
H34 H 0.754489 0.695371 0.304966 0.082 Uiso 1 1 calc R U . . .
C35 C 0.7716(3) 0.6463(5) 0.24957(17) 0.0803(15) Uani 1 1 d . . . . .
H35 H 0.800227 0.704806 0.243126 0.096 Uiso 1 1 calc R U . . .
C36 C 0.7551(4) 0.5653(5) 0.22237(17) 0.0902(17) Uani 1 1 d . . . . .
H36 H 0.771732 0.570464 0.197230 0.108 Uiso 1 1 calc R U . . .
C37 C 0.7145(4) 0.4771(5) 0.23173(16) 0.0849(16) Uani 1 1 d . . . . .
H37 H 0.704718 0.422388 0.213211 0.102 Uiso 1 1 calc R U . . .
C38 C 0.6883(3) 0.4696(4) 0.26876(14) 0.0662(12) Uani 1 1 d . . . . .
H38 H 0.660257 0.410251 0.274894 0.079 Uiso 1 1 calc R U . . .
C39 C 0.5204(3) 0.8608(3) 0.23314(12) 0.0623(10) Uani 1 1 d D U . . .
C40 C 0.4539(7) 0.9093(18) 0.2169(5) 0.083(3) Uani 0.39(3) 1 d D U P A 1
H40 H 0.408254 0.893432 0.226714 0.099 Uiso 0.39(3) 1 calc R U P A 1
C41 C 0.4558(11) 0.9821(17) 0.1856(5) 0.086(3) Uani 0.39(3) 1 d D U P A 1
H41 H 0.411309 1.012071 0.173457 0.103 Uiso 0.39(3) 1 calc R U P A 1
C42 C 0.5237(14) 1.0088(13) 0.1731(5) 0.078(3) Uani 0.39(3) 1 d D U P A 1
H42 H 0.525083 1.053104 0.151068 0.094 Uiso 0.39(3) 1 calc R U P A 1
C43 C 0.5895(11) 0.9715(16) 0.1924(6) 0.076(3) Uani 0.39(3) 1 d D U P A 1
H43 H 0.635586 0.996412 0.185288 0.091 Uiso 0.39(3) 1 calc R U P A 1
C44 C 0.5883(6) 0.8961(16) 0.2227(5) 0.069(3) Uani 0.39(3) 1 d D U P A 1
H44 H 0.633338 0.869907 0.235642 0.083 Uiso 0.39(3) 1 calc R U P A 1
C45 C 0.5240(3) 0.6736(3) 0.25040(13) 0.0619(11) Uani 1 1 d . . . . .
H45A H 0.575952 0.650474 0.249917 0.074 Uiso 1 1 calc R U . . .
H45B H 0.499245 0.670738 0.223376 0.074 Uiso 1 1 calc R U . . .
C46 C 0.4851(2) 0.8500(3) 0.34772(13) 0.0556(10) Uani 1 1 d . . . . .
C47 C 0.4698(3) 0.9491(3) 0.32941(16) 0.0699(12) Uani 1 1 d . . . . .
H47 H 0.496457 0.970981 0.308562 0.084 Uiso 1 1 calc R U . . .
C48 C 0.4144(3) 1.0148(4) 0.3426(2) 0.0868(16) Uani 1 1 d . . . . .
H48 H 0.404265 1.080245 0.330077 0.104 Uiso 1 1 calc R U . . .
C49 C 0.3748(3) 0.9869(5) 0.3730(2) 0.0879(17) Uani 1 1 d . . . . .
H49 H 0.339230 1.033200 0.381885 0.105 Uiso 1 1 calc R U . . .
C50 C 0.3882(3) 0.8890(4) 0.39035(19) 0.0845(15) Uani 1 1 d . . . . .
H50 H 0.360390 0.868024 0.410871 0.101 Uiso 1 1 calc R U . . .
C51 C 0.4419(3) 0.8210(4) 0.37808(15) 0.0682(12) Uani 1 1 d . . . . .
H51 H 0.449514 0.754609 0.390255 0.082 Uiso 1 1 calc R U . . .
C52 C 0.5761(2) 0.8051(3) 0.30096(12) 0.0544(9) Uani 1 1 d . . . . .
H52A H 0.621503 0.762990 0.299366 0.065 Uiso 1 1 calc R U . . .
H52B H 0.590398 0.879996 0.301433 0.065 Uiso 1 1 calc R U . . .
Cl1 Cl 0.62586(8) 0.94540(8) 0.41630(4) 0.0724(3) Uani 1 1 d . . . . .
Fe1 Fe 0.53521(3) 0.62129(4) 0.35016(2) 0.05016(16) Uani 1 1 d . . . . .
Fe2 Fe 0.62906(3) 0.78126(4) 0.38903(2) 0.04901(16) Uani 1 1 d . . . . .
N1 N 0.4995(2) 0.5440(3) 0.39514(11) 0.0546(8) Uani 1 1 d . . . . .
N2 N 0.72705(19) 0.7203(2) 0.37855(10) 0.0531(8) Uani 1 1 d . . . . .
N3 N 0.54425(19) 0.7790(2) 0.33799(10) 0.0525(8) Uani 1 1 d . . . . .
N4 N 0.5228(2) 0.7846(3) 0.26526(10) 0.0579(8) Uani 1 1 d . . . . .
P1 P 0.58953(6) 0.66939(8) 0.44397(3) 0.0522(3) Uani 1 1 d . . . . .
P2 P 0.66350(6) 0.54087(8) 0.34461(3) 0.0504(2) Uani 1 1 d . . . . .
P3 P 0.47489(7) 0.58195(9) 0.28257(4) 0.0572(3) Uani 1 1 d D U . . .
C53 C 0.4896(9) 0.4463(5) 0.2637(3) 0.0598(17) Uani 0.605(16) 1 d D U P B 1
C54 C 0.5149(8) 0.4231(8) 0.2275(3) 0.073(2) Uani 0.605(16) 1 d D U P B 1
H54 H 0.524797 0.479254 0.210731 0.088 Uiso 0.605(16) 1 calc R U P B 1
C55 C 0.5263(9) 0.3193(8) 0.2151(3) 0.076(2) Uani 0.605(16) 1 d D U P B 1
H55 H 0.538716 0.305493 0.189524 0.091 Uiso 0.605(16) 1 calc R U P B 1
C56 C 0.5192(8) 0.2393(7) 0.2408(4) 0.074(2) Uani 0.605(16) 1 d D U P B 1
H56 H 0.526495 0.169120 0.232834 0.089 Uiso 0.605(16) 1 calc R U P B 1
C57 C 0.5007(7) 0.2595(6) 0.2796(4) 0.072(2) Uani 0.605(16) 1 d D U P B 1
H57 H 0.498767 0.203490 0.297633 0.086 Uiso 0.605(16) 1 calc R U P B 1
C58 C 0.4854(9) 0.3635(6) 0.2910(3) 0.064(2) Uani 0.605(16) 1 d D U P B 1
H58 H 0.472633 0.377637 0.316454 0.077 Uiso 0.605(16) 1 calc R U P B 1
C59 C 0.3773(4) 0.6134(8) 0.2644(3) 0.0664(17) Uani 0.605(16) 1 d D U P B 1
C60 C 0.3316(5) 0.5444(9) 0.2394(4) 0.086(2) Uani 0.605(16) 1 d D U P B 1
H60 H 0.351194 0.479679 0.231548 0.103 Uiso 0.605(16) 1 calc R U P B 1
C61 C 0.2577(6) 0.5719(10) 0.2264(5) 0.097(3) Uani 0.605(16) 1 d D U P B 1
H61 H 0.227592 0.524609 0.210395 0.116 Uiso 0.605(16) 1 calc R U P B 1
C62 C 0.2280(6) 0.6694(10) 0.2369(4) 0.093(3) Uani 0.605(16) 1 d D U P B 1
H62 H 0.177623 0.686557 0.229117 0.111 Uiso 0.605(16) 1 calc R U P B 1
C63 C 0.2741(6) 0.7396(10) 0.2589(4) 0.089(3) Uani 0.605(16) 1 d D U P B 1
H63 H 0.256302 0.807724 0.263959 0.107 Uiso 0.605(16) 1 calc R U P B 1
C64 C 0.3460(5) 0.7116(9) 0.2737(4) 0.078(2) Uani 0.605(16) 1 d D U P B 1
H64 H 0.374757 0.758921 0.290288 0.094 Uiso 0.605(16) 1 calc R U P B 1
C53A C 0.4904(14) 0.4525(7) 0.2591(5) 0.062(2) Uani 0.395(16) 1 d D U P B 2
C54A C 0.5045(14) 0.4414(11) 0.2200(4) 0.070(3) Uani 0.395(16) 1 d D U P B 2
H54A H 0.499070 0.500413 0.203182 0.085 Uiso 0.395(16) 1 calc R U P B 2
C55A C 0.5266(14) 0.3446(13) 0.2053(5) 0.078(3) Uani 0.395(16) 1 d D U P B 2
H55A H 0.545925 0.340949 0.180743 0.093 Uiso 0.395(16) 1 calc R U P B 2
C56A C 0.5198(13) 0.2567(12) 0.2269(6) 0.078(3) Uani 0.395(16) 1 d D U P B 2
H56A H 0.533092 0.190856 0.216853 0.093 Uiso 0.395(16) 1 calc R U P B 2
C57A C 0.4928(12) 0.2610(9) 0.2646(5) 0.074(3) Uani 0.395(16) 1 d D U P B 2
H57A H 0.484587 0.198479 0.278433 0.088 Uiso 0.395(16) 1 calc R U P B 2
C58A C 0.4785(14) 0.3608(9) 0.2809(5) 0.066(3) Uani 0.395(16) 1 d D U P B 2
H58A H 0.461313 0.365788 0.305887 0.079 Uiso 0.395(16) 1 calc R U P B 2
C59A C 0.3740(4) 0.6072(12) 0.2710(3) 0.071(2) Uani 0.395(16) 1 d D U P B 2
C60A C 0.3230(6) 0.5319(13) 0.2528(4) 0.080(3) Uani 0.395(16) 1 d D U P B 2
H60A H 0.340679 0.464982 0.246053 0.096 Uiso 0.395(16) 1 calc R U P B 2
C61A C 0.2468(7) 0.5555(14) 0.2447(5) 0.091(3) Uani 0.395(16) 1 d D U P B 2
H61A H 0.213878 0.504573 0.232592 0.110 Uiso 0.395(16) 1 calc R U P B 2
C62A C 0.2192(8) 0.6549(15) 0.2547(5) 0.094(3) Uani 0.395(16) 1 d D U P B 2
H62A H 0.168103 0.671195 0.249358 0.112 Uiso 0.395(16) 1 calc R U P B 2
C63A C 0.2690(8) 0.7284(14) 0.2725(5) 0.089(3) Uani 0.395(16) 1 d D U P B 2
H63A H 0.251016 0.795073 0.279329 0.107 Uiso 0.395(16) 1 calc R U P B 2
C64A C 0.3444(7) 0.7063(13) 0.2807(4) 0.077(3) Uani 0.395(16) 1 d D U P B 2
H64A H 0.376533 0.758087 0.292841 0.092 Uiso 0.395(16) 1 calc R U P B 2
C65 C 0.5043(8) 0.6959(18) 0.1268(7) 0.198(4) Uani 0.687(13) 1 d D U P C 1
H65A H 0.537973 0.664004 0.109289 0.238 Uiso 0.687(13) 1 calc R U P C 1
H65B H 0.533185 0.745891 0.144317 0.238 Uiso 0.687(13) 1 calc R U P C 1
C66 C 0.4391(9) 0.7553(16) 0.1018(5) 0.201(4) Uani 0.687(13) 1 d D U P C 1
H66A H 0.445046 0.832168 0.104395 0.241 Uiso 0.687(13) 1 calc R U P C 1
H66B H 0.437109 0.736023 0.073871 0.241 Uiso 0.687(13) 1 calc R U P C 1
C67 C 0.3674(8) 0.7170(15) 0.1198(6) 0.204(4) Uani 0.687(13) 1 d D U P C 1
H67A H 0.325796 0.706530 0.099078 0.245 Uiso 0.687(13) 1 calc R U P C 1
H67B H 0.352201 0.768306 0.138944 0.245 Uiso 0.687(13) 1 calc R U P C 1
C68 C 0.3913(9) 0.6094(14) 0.1403(6) 0.204(4) Uani 0.687(13) 1 d D U P C 1
H68A H 0.366670 0.600303 0.164432 0.245 Uiso 0.687(13) 1 calc R U P C 1
H68B H 0.377473 0.549793 0.122624 0.245 Uiso 0.687(13) 1 calc R U P C 1
O1 O 0.4725(8) 0.6144(12) 0.1497(4) 0.197(4) Uani 0.687(13) 1 d D U P C 1
C69 C 0.2196(13) 0.6830(18) 0.3568(8) 0.262(5) Uani 0.668(9) 1 d D U P D 1
H69A H 0.217050 0.641643 0.332394 0.314 Uiso 0.668(9) 1 calc R U P D 1
H69B H 0.272455 0.691740 0.366879 0.314 Uiso 0.668(9) 1 calc R U P D 1
C70 C 0.1831(14) 0.7926(17) 0.3485(7) 0.261(6) Uani 0.668(9) 1 d D U P D 1
H70A H 0.155134 0.794405 0.322169 0.313 Uiso 0.668(9) 1 calc R U P D 1
H70B H 0.221094 0.848573 0.350196 0.313 Uiso 0.668(9) 1 calc R U P D 1
C71 C 0.1294(14) 0.8064(15) 0.3811(8) 0.261(5) Uani 0.668(9) 1 d D U P D 1
H71A H 0.150690 0.855583 0.401556 0.314 Uiso 0.668(9) 1 calc R U P D 1
H71B H 0.080554 0.833404 0.369870 0.314 Uiso 0.668(9) 1 calc R U P D 1
C72 C 0.1217(13) 0.6943(18) 0.3983(8) 0.263(5) Uani 0.668(9) 1 d D U P D 1
H72A H 0.126312 0.697316 0.427152 0.315 Uiso 0.668(9) 1 calc R U P D 1
H72B H 0.072639 0.664418 0.388982 0.315 Uiso 0.668(9) 1 calc R U P D 1
O2 O 0.1810(10) 0.6288(12) 0.3852(6) 0.265(5) Uani 0.668(9) 1 d D U P D 1
C73 C 0.830(2) 1.101(3) 0.4735(11) 0.194(6) Uani 0.259(7) 1 d D U P E 1
H73A H 0.812271 1.170896 0.481457 0.233 Uiso 0.259(7) 1 calc R U P E 1
H73B H 0.825114 1.098049 0.444610 0.233 Uiso 0.259(7) 1 calc R U P E 1
C74 C 0.9126(17) 1.082(4) 0.4910(14) 0.195(7) Uani 0.259(7) 1 d D U P E 1
H74A H 0.935173 1.147504 0.502343 0.235 Uiso 0.259(7) 1 calc R U P E 1
H74B H 0.942757 1.056128 0.470693 0.235 Uiso 0.259(7) 1 calc R U P E 1
C75 C 0.9061(17) 0.997(3) 0.5236(12) 0.195(6) Uani 0.259(7) 1 d D U P E 1
H75A H 0.936115 1.016423 0.548217 0.234 Uiso 0.259(7) 1 calc R U P E 1
H75B H 0.922661 0.927294 0.515056 0.234 Uiso 0.259(7) 1 calc R U P E 1
C76 C 0.8202(19) 0.995(4) 0.5291(9) 0.196(6) Uani 0.259(7) 1 d D U P E 1
H76A H 0.804361 0.925958 0.538085 0.235 Uiso 0.259(7) 1 calc R U P E 1
H76B H 0.807489 1.049941 0.547695 0.235 Uiso 0.259(7) 1 calc R U P E 1
O3 O 0.7874(15) 1.018(3) 0.4893(10) 0.194(6) Uani 0.259(7) 1 d D U P E 1
C77 C 0.913(4) 0.505(6) 0.483(3) 0.245(9) Uani 0.153(9) 1 d D U P F -1
H77A H 0.895169 0.513027 0.509179 0.294 Uiso 0.153(9) 1 calc R U P F -1
H77B H 0.898031 0.568750 0.467559 0.294 Uiso 0.153(9) 1 calc R U P F -1
C78 C 1.000(4) 0.493(7) 0.487(3) 0.245(9) Uani 0.153(9) 1 d D U P F -1
H78A H 1.020770 0.500001 0.514916 0.294 Uiso 0.153(9) 1 calc R U P F -1
H78B H 1.022884 0.546011 0.471476 0.294 Uiso 0.153(9) 1 calc R U P F -1
C79 C 1.012(3) 0.378(7) 0.472(3) 0.245(9) Uani 0.153(9) 1 d D U P F -1
H79A H 1.035638 0.381382 0.446879 0.294 Uiso 0.153(9) 1 calc R U P F -1
H79B H 1.045188 0.337952 0.490972 0.294 Uiso 0.153(9) 1 calc R U P F -1
C80 C 0.934(4) 0.326(5) 0.465(3) 0.245(9) Uani 0.153(9) 1 d D U P F -1
H80A H 0.927984 0.287004 0.439887 0.294 Uiso 0.153(9) 1 calc R U P F -1
H80B H 0.926016 0.277396 0.486339 0.294 Uiso 0.153(9) 1 calc R U P F -1
O4 O 0.880(3) 0.412(6) 0.464(2) 0.246(9) Uani 0.153(9) 1 d D U P F -1
C65A C 0.4771(19) 0.687(4) 0.1292(12) 0.201(4) Uani 0.313(13) 1 d D U P C 2
H65C H 0.523828 0.648443 0.127066 0.241 Uiso 0.313(13) 1 calc R U P C 2
H65D H 0.489298 0.761946 0.134322 0.241 Uiso 0.313(13) 1 calc R U P C 2
C66A C 0.423(2) 0.676(4) 0.0901(8) 0.202(4) Uani 0.313(13) 1 d D U P C 2
H66C H 0.413841 0.744710 0.077354 0.242 Uiso 0.313(13) 1 calc R U P C 2
H66D H 0.444455 0.627739 0.071634 0.242 Uiso 0.313(13) 1 calc R U P C 2
C67A C 0.350(2) 0.629(4) 0.1039(9) 0.204(5) Uani 0.313(13) 1 d D U P C 2
H67C H 0.347013 0.552282 0.099716 0.244 Uiso 0.313(13) 1 calc R U P C 2
H67D H 0.305340 0.662330 0.089876 0.244 Uiso 0.313(13) 1 calc R U P C 2
C68A C 0.3573(19) 0.657(3) 0.1492(9) 0.203(5) Uani 0.313(13) 1 d D U P C 2
H68C H 0.341366 0.729948 0.153506 0.243 Uiso 0.313(13) 1 calc R U P C 2
H68D H 0.327686 0.608525 0.163752 0.243 Uiso 0.313(13) 1 calc R U P C 2
O1A O 0.438(2) 0.644(3) 0.1608(7) 0.204(4) Uani 0.313(13) 1 d D U P C 2
C69A C 0.206(2) 0.834(3) 0.3885(13) 0.262(6) Uani 0.332(9) 1 d D U P D 2
H69C H 0.251200 0.867770 0.380987 0.315 Uiso 0.332(9) 1 calc R U P D 2
H69D H 0.184575 0.878797 0.407960 0.315 Uiso 0.332(9) 1 calc R U P D 2
C70A C 0.148(3) 0.819(4) 0.3519(12) 0.263(6) Uani 0.332(9) 1 d D U P D 2
H70C H 0.171355 0.831910 0.327545 0.316 Uiso 0.332(9) 1 calc R U P D 2
H70D H 0.105467 0.866423 0.352751 0.316 Uiso 0.332(9) 1 calc R U P D 2
C71A C 0.123(2) 0.701(4) 0.3542(12) 0.263(5) Uani 0.332(9) 1 d D U P D 2
H71C H 0.145121 0.657742 0.334465 0.315 Uiso 0.332(9) 1 calc R U P D 2
H71D H 0.068789 0.694620 0.350394 0.315 Uiso 0.332(9) 1 calc R U P D 2
C72A C 0.155(2) 0.668(3) 0.3967(13) 0.263(5) Uani 0.332(9) 1 d D U P D 2
H72C H 0.118851 0.683967 0.415609 0.316 Uiso 0.332(9) 1 calc R U P D 2
H72D H 0.166140 0.591818 0.397972 0.316 Uiso 0.332(9) 1 calc R U P D 2
O2A O 0.2231(16) 0.731(3) 0.4049(9) 0.263(5) Uani 0.332(9) 1 d D U P D 2
C73A C 0.868(2) 1.073(3) 0.4836(15) 0.195(6) Uani 0.241(7) 1 d D U P E 2
H73C H 0.872569 1.092603 0.456103 0.233 Uiso 0.241(7) 1 calc R U P E 2
H73D H 0.913152 1.096219 0.500056 0.233 Uiso 0.241(7) 1 calc R U P E 2
C74A C 0.797(3) 1.124(3) 0.4980(16) 0.194(6) Uani 0.241(7) 1 d D U P E 2
H74C H 0.762691 1.150050 0.475752 0.233 Uiso 0.241(7) 1 calc R U P E 2
H74D H 0.809824 1.182229 0.516331 0.233 Uiso 0.241(7) 1 calc R U P E 2
C75A C 0.760(2) 1.030(3) 0.5192(15) 0.193(7) Uani 0.241(7) 1 d D U P E 2
H75C H 0.716002 1.002931 0.503117 0.232 Uiso 0.241(7) 1 calc R U P E 2
H75D H 0.745917 1.052436 0.544912 0.232 Uiso 0.241(7) 1 calc R U P E 2
C76A C 0.824(3) 0.945(3) 0.5242(12) 0.197(6) Uani 0.241(7) 1 d D U P E 2
H76C H 0.860574 0.958978 0.547158 0.236 Uiso 0.241(7) 1 calc R U P E 2
H76D H 0.804327 0.872770 0.526056 0.236 Uiso 0.241(7) 1 calc R U P E 2
O3A O 0.8559(19) 0.962(3) 0.4874(10) 0.194(6) Uani 0.241(7) 1 d D U P E 2
C77A C 0.972(2) 0.474(4) 0.4560(11) 0.245(9) Uani 0.347(9) 1 d D U P F -2
H77C H 0.972812 0.551259 0.456328 0.294 Uiso 0.347(9) 1 calc R U P F -2
H77D H 1.016114 0.449159 0.443500 0.294 Uiso 0.347(9) 1 calc R U P F -2
C78A C 0.975(2) 0.430(4) 0.4989(10) 0.245(9) Uani 0.347(9) 1 d D U P F -2
H78C H 0.970582 0.486591 0.517925 0.294 Uiso 0.347(9) 1 calc R U P F -2
H78D H 1.022071 0.390863 0.506307 0.294 Uiso 0.347(9) 1 calc R U P F -2
C79A C 0.906(2) 0.354(3) 0.4964(10) 0.246(9) Uani 0.347(9) 1 d D U P F -2
H79C H 0.921642 0.280085 0.492818 0.295 Uiso 0.347(9) 1 calc R U P F -2
H79D H 0.881008 0.358085 0.520481 0.295 Uiso 0.347(9) 1 calc R U P F -2
C80A C 0.8531(16) 0.392(4) 0.4601(12) 0.246(9) Uani 0.347(9) 1 d D U P F -2
H80C H 0.824581 0.332517 0.447438 0.295 Uiso 0.347(9) 1 calc R U P F -2
H80D H 0.818186 0.445762 0.467637 0.295 Uiso 0.347(9) 1 calc R U P F -2
O4A O 0.904(2) 0.435(3) 0.4344(7) 0.245(9) Uani 0.347(9) 1 d D U P F -2
C40A C 0.4489(5) 0.8759(11) 0.2129(3) 0.085(2) Uani 0.61(3) 1 d D U P A 2
H40A H 0.407699 0.838221 0.220555 0.102 Uiso 0.61(3) 1 calc R U P A 2
C41A C 0.4388(7) 0.9473(13) 0.1812(3) 0.091(2) Uani 0.61(3) 1 d D U P A 2
H41A H 0.390740 0.956787 0.167790 0.109 Uiso 0.61(3) 1 calc R U P A 2
C42A C 0.4978(10) 1.0031(8) 0.1694(3) 0.080(2) Uani 0.61(3) 1 d D U P A 2
H42A H 0.490393 1.050684 0.148213 0.096 Uiso 0.61(3) 1 calc R U P A 2
C43A C 0.5682(9) 0.9890(9) 0.1890(3) 0.075(2) Uani 0.61(3) 1 d D U P A 2
H43A H 0.608955 1.026991 0.180955 0.090 Uiso 0.61(3) 1 calc R U P A 2
C44A C 0.5796(5) 0.9179(9) 0.2209(3) 0.069(2) Uani 0.61(3) 1 d D U P A 2
H44A H 0.627962 0.909180 0.234060 0.083 Uiso 0.61(3) 1 calc R U P A 2


_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
C1 C2 1.402(6) . ?
C1 C6 1.403(7) . ?
C1 N1 1.400(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(8) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N1 1.463(6) . ?
C7 P1 1.847(4) . ?
C8 C9 1.378(7) . ?
C8 C13 1.389(6) . ?
C8 P1 1.834(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.411(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(7) . ?
C14 C19 1.364(7) . ?
C14 P1 1.818(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.363(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.362(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(6) . ?
C20 C25 1.387(6) . ?
C20 N2 1.403(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(7) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 N2 1.463(5) . ?
C26 P2 1.840(4) . ?
C27 C28 1.379(7) . ?
C27 C32 1.386(6) . ?
C27 P2 1.833(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.353(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.358(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(6) . ?
C33 C38 1.406(6) . ?
C33 P2 1.823(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.373(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.388(10) . ?
C39 C44 1.367(9) . ?
C39 N4 1.441(5) . ?
C39 C40A 1.390(9) . ?
C39 C44A 1.372(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.397(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.361(12) . ?
C42 H42 0.9300 . ?
C42 C43 1.359(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.392(11) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 N4 1.476(5) . ?
C45 P3 1.858(5) . ?
C46 C47 1.398(6) . ?
C46 C51 1.392(7) . ?
C46 N3 1.441(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.391(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.349(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.366(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.374(7) . ?
C51 H51 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 N3 1.462(5) . ?
C52 N4 1.473(5) . ?
Cl1 Fe2 2.2518(12) . ?
Fe1 Fe2 2.8344(8) . ?
Fe1 N1 1.961(3) . ?
Fe1 N3 2.023(3) . ?
Fe1 P2 2.5165(12) . ?
Fe1 P3 2.4647(13) . ?
Fe2 N2 1.967(3) . ?
Fe2 N3 2.165(3) . ?
Fe2 P1 2.4825(12) . ?
P3 C53 1.840(6) . ?
P3 C59 1.820(6) . ?
P3 C53A 1.835(7) . ?
P3 C59A 1.821(8) . ?
C53 C54 1.376(9) . ?
C53 C58 1.393(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.384(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.338(11) . ?
C56 H56 0.9300 . ?
C56 C57 1.407(11) . ?
C57 H57 0.9300 . ?
C57 C58 1.390(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.402(8) . ?
C59 C64 1.397(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.384(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.390(11) . ?
C62 H62 0.9300 . ?
C62 C63 1.365(10) . ?
C63 H63 0.9300 . ?
C63 C64 1.367(9) . ?
C64 H64 0.9300 . ?
C53A C54A 1.375(10) . ?
C53A C58A 1.390(9) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.381(10) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.333(12) . ?
C56A H56A 0.9300 . ?
C56A C57A 1.407(12) . ?
C57A H57A 0.9300 . ?
C57A C58A 1.397(10) . ?
C58A H58A 0.9300 . ?
C59A C60A 1.402(10) . ?
C59A C64A 1.398(9) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.385(11) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.390(12) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.369(11) . ?
C63A H63A 0.9300 . ?
C63A C64A 1.367(10) . ?
C64A H64A 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.547(9) . ?
C65 O1 1.432(8) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.544(9) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.552(9) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 O1 1.446(9) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.529(9) . ?
C69 O2 1.410(9) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.542(9) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.528(9) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 O2 1.439(9) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.545(10) . ?
C73 O3 1.423(10) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.548(10) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.557(10) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 O3 1.434(10) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.545(10) . ?
C77 O4 1.428(10) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.550(10) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.541(10) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 O4 1.430(10) . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?
C65A C66A 1.551(13) . ?
C65A O1A 1.442(12) . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?
C66A C67A 1.547(13) . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C67A C68A 1.560(13) . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?
C68A O1A 1.458(13) . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C69A C70A 1.530(13) . ?
C69A O2A 1.421(13) . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C70A C71A 1.539(13) . ?
C71A H71C 0.9700 . ?
C71A H71D 0.9700 . ?
C71A C72A 1.539(14) . ?
C72A H72C 0.9700 . ?
C72A H72D 0.9700 . ?
C72A O2A 1.451(13) . ?
C73A H73C 0.9700 . ?
C73A H73D 0.9700 . ?
C73A C74A 1.538(14) . ?
C73A O3A 1.418(14) . ?
C74A H74C 0.9700 . ?
C74A H74D 0.9700 . ?
C74A C75A 1.548(14) . ?
C75A H75C 0.9700 . ?
C75A H75D 0.9700 . ?
C75A C76A 1.557(14) . ?
C76A H76C 0.9700 . ?
C76A H76D 0.9700 . ?
C76A O3A 1.432(14) . ?
C77A H77C 0.9700 . ?
C77A H77D 0.9700 . ?
C77A C78A 1.546(13) . ?
C77A O4A 1.427(13) . ?
C78A H78C 0.9700 . ?
C78A H78D 0.9700 . ?
C78A C79A 1.549(14) . ?
C79A H79C 0.9700 . ?
C79A H79D 0.9700 . ?
C79A C80A 1.540(14) . ?
C80A H80C 0.9700 . ?
C80A H80D 0.9700 . ?
C80A O4A 1.432(14) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.390(10) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.354(11) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.362(11) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.395(10) . ?
C44A H44A 0.9300 . ?

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
C2 C1 C6 117.4(4) . . ?
N1 C1 C2 124.4(4) . . ?
N1 C1 C6 118.2(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(6) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(5) . . ?
C5 C6 H6 119.7 . . ?
H7A C7 H7B 108.5 . . ?
N1 C7 H7A 110.2 . . ?
N1 C7 H7B 110.2 . . ?
N1 C7 P1 107.4(3) . . ?
P1 C7 H7A 110.2 . . ?
P1 C7 H7B 110.2 . . ?
C9 C8 C13 119.2(4) . . ?
C9 C8 P1 122.1(3) . . ?
C13 C8 P1 118.7(4) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(5) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(6) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(5) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.3(5) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 P1 121.2(4) . . ?
C19 C14 C15 117.3(5) . . ?
C19 C14 P1 121.4(4) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.2(5) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(6) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(6) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 121.6(6) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C20 N2 123.6(4) . . ?
C25 C20 C21 117.0(4) . . ?
C25 C20 N2 119.4(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.5(6) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 119.0 . . ?
C24 C25 C20 122.0(5) . . ?
C24 C25 H25 119.0 . . ?
H26A C26 H26B 108.2 . . ?
N2 C26 H26A 109.7 . . ?
N2 C26 H26B 109.7 . . ?
N2 C26 P2 109.7(3) . . ?
P2 C26 H26A 109.7 . . ?
P2 C26 H26B 109.7 . . ?
C28 C27 C32 118.5(4) . . ?
C28 C27 P2 120.7(3) . . ?
C32 C27 P2 120.8(3) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(5) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.3(5) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.5(5) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.5(5) . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C38 118.2(4) . . ?
C34 C33 P2 122.8(4) . . ?
C38 C33 P2 118.9(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.9(5) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.3(5) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.1(5) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.7(5) . . ?
C37 C38 H38 119.7 . . ?
C40 C39 N4 122.9(7) . . ?
C44 C39 C40 119.7(8) . . ?
C44 C39 N4 116.8(8) . . ?
C40A C39 N4 114.4(6) . . ?
C44A C39 N4 127.4(6) . . ?
C44A C39 C40A 118.2(6) . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.7(10) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(10) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(10) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(10) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 119.5(10) . . ?
C39 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
H45A C45 H45B 108.0 . . ?
N4 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
N4 C45 P3 110.9(3) . . ?
P3 C45 H45A 109.5 . . ?
P3 C45 H45B 109.5 . . ?
C47 C46 N3 123.9(4) . . ?
C51 C46 C47 117.4(4) . . ?
C51 C46 N3 118.7(4) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.5(5) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 118.8 . . ?
C49 C48 C47 122.4(5) . . ?
C49 C48 H48 118.8 . . ?
C48 C49 H49 120.8 . . ?
C48 C49 C50 118.4(5) . . ?
C50 C49 H49 120.8 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.3(5) . . ?
C51 C50 H50 119.4 . . ?
C46 C51 H51 119.5 . . ?
C50 C51 C46 121.1(5) . . ?
C50 C51 H51 119.5 . . ?
H52A C52 H52B 107.8 . . ?
N3 C52 H52A 109.0 . . ?
N3 C52 H52B 109.0 . . ?
N3 C52 N4 112.8(3) . . ?
N4 C52 H52A 109.0 . . ?
N4 C52 H52B 109.0 . . ?
N1 Fe1 Fe2 102.25(10) . . ?
N1 Fe1 N3 132.58(14) . . ?
N1 Fe1 P2 103.33(11) . . ?
N1 Fe1 P3 118.28(11) . . ?
N3 Fe1 Fe2 49.56(10) . . ?
N3 Fe1 P2 106.37(10) . . ?
N3 Fe1 P3 92.44(10) . . ?
P2 Fe1 Fe2 79.81(3) . . ?
P3 Fe1 Fe2 138.21(4) . . ?
P3 Fe1 P2 99.18(4) . . ?
Cl1 Fe2 Fe1 142.44(4) . . ?
Cl1 Fe2 P1 100.74(5) . . ?
N2 Fe2 Cl1 119.18(10) . . ?
N2 Fe2 Fe1 97.60(10) . . ?
N2 Fe2 N3 113.98(14) . . ?
N2 Fe2 P1 104.04(10) . . ?
N3 Fe2 Cl1 106.96(9) . . ?
N3 Fe2 Fe1 45.33(8) . . ?
N3 Fe2 P1 111.01(10) . . ?
P1 Fe2 Fe1 75.47(3) . . ?
C1 N1 C7 116.3(3) . . ?
C1 N1 Fe1 121.5(3) . . ?
C7 N1 Fe1 117.5(3) . . ?
C20 N2 C26 115.1(3) . . ?
C20 N2 Fe2 121.8(3) . . ?
C26 N2 Fe2 119.2(3) . . ?
C46 N3 C52 114.5(3) . . ?
C46 N3 Fe1 118.6(3) . . ?
C46 N3 Fe2 105.9(2) . . ?
C52 N3 Fe1 115.9(3) . . ?
C52 N3 Fe2 112.2(2) . . ?
Fe1 N3 Fe2 85.12(12) . . ?
C39 N4 C45 111.5(3) . . ?
C39 N4 C52 117.8(3) . . ?
C52 N4 C45 114.3(3) . . ?
C7 P1 Fe2 117.97(14) . . ?
C8 P1 C7 103.5(2) . . ?
C8 P1 Fe2 116.06(14) . . ?
C14 P1 C7 102.9(2) . . ?
C14 P1 C8 102.8(2) . . ?
C14 P1 Fe2 111.76(14) . . ?
C26 P2 Fe1 111.56(14) . . ?
C27 P2 C26 101.00(19) . . ?
C27 P2 Fe1 118.73(15) . . ?
C33 P2 C26 102.3(2) . . ?
C33 P2 C27 101.95(19) . . ?
C33 P2 Fe1 118.72(14) . . ?
C45 P3 Fe1 103.47(14) . . ?
C53 P3 C45 105.8(4) . . ?
C53 P3 Fe1 116.2(4) . . ?
C59 P3 C45 99.2(4) . . ?
C59 P3 Fe1 125.1(3) . . ?
C59 P3 C53 104.3(5) . . ?
C53A P3 C45 101.0(5) . . ?
C53A P3 Fe1 120.3(7) . . ?
C59A P3 C45 106.3(4) . . ?
C59A P3 Fe1 119.0(4) . . ?
C59A P3 C53A 104.5(7) . . ?
C54 C53 P3 125.0(6) . . ?
C54 C53 C58 118.4(6) . . ?
C58 C53 P3 115.8(6) . . ?
C53 C54 H54 118.7 . . ?
C53 C54 C55 122.5(8) . . ?
C55 C54 H54 118.7 . . ?
C54 C55 H55 120.7 . . ?
C56 C55 C54 118.6(8) . . ?
C56 C55 H55 120.7 . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.1(7) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.7(8) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 H58 120.4 . . ?
C57 C58 C53 119.2(7) . . ?
C57 C58 H58 120.4 . . ?
C60 C59 P3 122.7(6) . . ?
C64 C59 P3 120.1(6) . . ?
C64 C59 C60 117.1(6) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.5(8) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.7(8) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 120.7 . . ?
C63 C62 C61 118.7(8) . . ?
C63 C62 H62 120.7 . . ?
C62 C63 H63 119.4 . . ?
C62 C63 C64 121.2(8) . . ?
C64 C63 H63 119.4 . . ?
C59 C64 H64 119.2 . . ?
C63 C64 C59 121.5(7) . . ?
C63 C64 H64 119.2 . . ?
C54A C53A P3 123.6(8) . . ?
C54A C53A C58A 118.5(8) . . ?
C58A C53A P3 117.4(8) . . ?
C53A C54A H54A 119.3 . . ?
C53A C54A C55A 121.5(10) . . ?
C55A C54A H54A 119.3 . . ?
C54A C55A H55A 120.7 . . ?
C56A C55A C54A 118.6(11) . . ?
C56A C55A H55A 120.7 . . ?
C55A C56A H56A 119.2 . . ?
C55A C56A C57A 121.6(10) . . ?
C57A C56A H56A 119.2 . . ?
C56A C57A H57A 120.5 . . ?
C58A C57A C56A 118.9(10) . . ?
C58A C57A H57A 120.5 . . ?
C53A C58A C57A 118.9(9) . . ?
C53A C58A H58A 120.5 . . ?
C57A C58A H58A 120.5 . . ?
C60A C59A P3 123.6(8) . . ?
C64A C59A P3 119.3(8) . . ?
C64A C59A C60A 117.1(8) . . ?
C59A C60A H60A 119.5 . . ?
C61A C60A C59A 121.1(9) . . ?
C61A C60A H60A 119.5 . . ?
C60A C61A H61A 119.8 . . ?
C60A C61A C62A 120.4(10) . . ?
C62A C61A H61A 119.8 . . ?
C61A C62A H62A 120.7 . . ?
C63A C62A C61A 118.6(10) . . ?
C63A C62A H62A 120.7 . . ?
C62A C63A H63A 119.1 . . ?
C64A C63A C62A 121.7(10) . . ?
C64A C63A H63A 119.1 . . ?
C59A C64A H64A 119.4 . . ?
C63A C64A C59A 121.2(9) . . ?
C63A C64A H64A 119.4 . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 H65A 109.9 . . ?
C66 C65 H65B 109.9 . . ?
O1 C65 H65A 109.9 . . ?
O1 C65 H65B 109.9 . . ?
O1 C65 C66 108.7(8) . . ?
C65 C66 H66A 111.0 . . ?
C65 C66 H66B 111.0 . . ?
H66A C66 H66B 109.0 . . ?
C67 C66 C65 103.8(8) . . ?
C67 C66 H66A 111.0 . . ?
C67 C66 H66B 111.0 . . ?
C66 C67 H67A 110.9 . . ?
C66 C67 H67B 110.9 . . ?
C66 C67 C68 104.3(8) . . ?
H67A C67 H67B 108.9 . . ?
C68 C67 H67A 110.9 . . ?
C68 C67 H67B 110.9 . . ?
C67 C68 H68A 110.5 . . ?
C67 C68 H68B 110.5 . . ?
H68A C68 H68B 108.7 . . ?
O1 C68 C67 106.2(8) . . ?
O1 C68 H68A 110.5 . . ?
O1 C68 H68B 110.5 . . ?
C65 O1 C68 110.7(8) . . ?
H69A C69 H69B 108.3 . . ?
C70 C69 H69A 109.9 . . ?
C70 C69 H69B 109.9 . . ?
O2 C69 H69A 109.9 . . ?
O2 C69 H69B 109.9 . . ?
O2 C69 C70 109.1(9) . . ?
C69 C70 H70A 110.8 . . ?
C69 C70 H70B 110.8 . . ?
C69 C70 C71 104.6(9) . . ?
H70A C70 H70B 108.9 . . ?
C71 C70 H70A 110.8 . . ?
C71 C70 H70B 110.8 . . ?
C70 C71 H71A 110.8 . . ?
C70 C71 H71B 110.8 . . ?
H71A C71 H71B 108.9 . . ?
C72 C71 C70 104.8(9) . . ?
C72 C71 H71A 110.8 . . ?
C72 C71 H71B 110.8 . . ?
C71 C72 H72A 110.1 . . ?
C71 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?
O2 C72 C71 107.9(9) . . ?
O2 C72 H72A 110.1 . . ?
O2 C72 H72B 110.1 . . ?
C69 O2 C72 111.1(9) . . ?
H73A C73 H73B 108.8 . . ?
C74 C73 H73A 110.7 . . ?
C74 C73 H73B 110.7 . . ?
O3 C73 H73A 110.7 . . ?
O3 C73 H73B 110.7 . . ?
O3 C73 C74 105.3(10) . . ?
C73 C74 H74A 111.0 . . ?
C73 C74 H74B 111.0 . . ?
C73 C74 C75 103.8(8) . . ?
H74A C74 H74B 109.0 . . ?
C75 C74 H74A 111.0 . . ?
C75 C74 H74B 111.0 . . ?
C74 C75 H75A 111.0 . . ?
C74 C75 H75B 111.0 . . ?
C74 C75 C76 103.9(10) . . ?
H75A C75 H75B 109.0 . . ?
C76 C75 H75A 111.0 . . ?
C76 C75 H75B 111.0 . . ?
C75 C76 H76A 111.6 . . ?
C75 C76 H76B 111.6 . . ?
H76A C76 H76B 109.4 . . ?
O3 C76 C75 101.1(11) . . ?
O3 C76 H76A 111.6 . . ?
O3 C76 H76B 111.6 . . ?
C73 O3 C76 108.5(13) . . ?
H77A C77 H77B 108.4 . . ?
C78 C77 H77A 110.1 . . ?
C78 C77 H77B 110.1 . . ?
O4 C77 H77A 110.1 . . ?
O4 C77 H77B 110.1 . . ?
O4 C77 C78 108.2(10) . . ?
C77 C78 H78A 111.0 . . ?
C77 C78 H78B 111.0 . . ?
C77 C78 C79 104.0(9) . . ?
H78A C78 H78B 109.0 . . ?
C79 C78 H78A 111.0 . . ?
C79 C78 H78B 111.0 . . ?
C78 C79 H79A 110.5 . . ?
C78 C79 H79B 110.5 . . ?
H79A C79 H79B 108.7 . . ?
C80 C79 C78 106.2(11) . . ?
C80 C79 H79A 110.5 . . ?
C80 C79 H79B 110.5 . . ?
C79 C80 H80A 110.5 . . ?
C79 C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
O4 C80 C79 106.0(12) . . ?
O4 C80 H80A 110.5 . . ?
O4 C80 H80B 110.5 . . ?
C77 O4 C80 111.4(13) . . ?
H65C C65A H65D 108.6 . . ?
C66A C65A H65C 110.3 . . ?
C66A C65A H65D 110.3 . . ?
O1A C65A H65C 110.3 . . ?
O1A C65A H65D 110.3 . . ?
O1A C65A C66A 107.0(12) . . ?
C65A C66A H66C 110.9 . . ?
C65A C66A H66D 110.9 . . ?
H66C C66A H66D 108.9 . . ?
C67A C66A C65A 104.1(11) . . ?
C67A C66A H66C 110.9 . . ?
C67A C66A H66D 110.9 . . ?
C66A C67A H67C 111.2 . . ?
C66A C67A H67D 111.2 . . ?
C66A C67A C68A 102.9(13) . . ?
H67C C67A H67D 109.1 . . ?
C68A C67A H67C 111.2 . . ?
C68A C67A H67D 111.2 . . ?
C67A C68A H68C 111.3 . . ?
C67A C68A H68D 111.3 . . ?
H68C C68A H68D 109.2 . . ?
O1A C68A C67A 102.5(13) . . ?
O1A C68A H68C 111.3 . . ?
O1A C68A H68D 111.3 . . ?
C65A O1A C68A 107.1(14) . . ?
H69C C69A H69D 108.5 . . ?
C70A C69A H69C 110.2 . . ?
C70A C69A H69D 110.2 . . ?
O2A C69A H69C 110.2 . . ?
O2A C69A H69D 110.2 . . ?
O2A C69A C70A 107.5(14) . . ?
C69A C70A H70C 110.9 . . ?
C69A C70A H70D 110.9 . . ?
C69A C70A C71A 104.3(12) . . ?
H70C C70A H70D 108.9 . . ?
C71A C70A H70C 110.9 . . ?
C71A C70A H70D 110.9 . . ?
C70A C71A H71C 111.1 . . ?
C70A C71A H71D 111.1 . . ?
C70A C71A C72A 103.3(13) . . ?
H71C C71A H71D 109.1 . . ?
C72A C71A H71C 111.1 . . ?
C72A C71A H71D 111.1 . . ?
C71A C72A H72C 111.0 . . ?
C71A C72A H72D 111.0 . . ?
H72C C72A H72D 109.0 . . ?
O2A C72A C71A 104.0(14) . . ?
O2A C72A H72C 111.0 . . ?
O2A C72A H72D 111.0 . . ?
C69A O2A C72A 106.0(15) . . ?
H73C C73A H73D 109.0 . . ?
C74A C73A H73C 111.0 . . ?
C74A C73A H73D 111.0 . . ?
O3A C73A H73C 111.0 . . ?
O3A C73A H73D 111.0 . . ?
O3A C73A C74A 103.6(14) . . ?
C73A C74A H74C 111.0 . . ?
C73A C74A H74D 111.0 . . ?
C73A C74A C75A 103.7(12) . . ?
H74C C74A H74D 109.0 . . ?
C75A C74A H74C 111.0 . . ?
C75A C74A H74D 111.0 . . ?
C74A C75A H75C 111.1 . . ?
C74A C75A H75D 111.1 . . ?
C74A C75A C76A 103.5(14) . . ?
H75C C75A H75D 109.0 . . ?
C76A C75A H75C 111.1 . . ?
C76A C75A H75D 111.1 . . ?
C75A C76A H76C 112.0 . . ?
C75A C76A H76D 112.0 . . ?
H76C C76A H76D 109.7 . . ?
O3A C76A C75A 98.7(15) . . ?
O3A C76A H76C 112.0 . . ?
O3A C76A H76D 112.0 . . ?
C73A O3A C76A 107.7(17) . . ?
H77C C77A H77D 108.5 . . ?
C78A C77A H77C 110.2 . . ?
C78A C77A H77D 110.2 . . ?
O4A C77A H77C 110.2 . . ?
O4A C77A H77D 110.2 . . ?
O4A C77A C78A 107.5(13) . . ?
C77A C78A H78C 111.2 . . ?
C77A C78A H78D 111.2 . . ?
C77A C78A C79A 102.8(12) . . ?
H78C C78A H78D 109.1 . . ?
C79A C78A H78C 111.2 . . ?
C79A C78A H78D 111.2 . . ?
C78A C79A H79C 110.6 . . ?
C78A C79A H79D 110.6 . . ?
H79C C79A H79D 108.8 . . ?
C80A C79A C78A 105.6(14) . . ?
C80A C79A H79C 110.6 . . ?
C80A C79A H79D 110.6 . . ?
C79A C80A H80C 111.2 . . ?
C79A C80A H80D 111.2 . . ?
H80C C80A H80D 109.1 . . ?
O4A C80A C79A 103.1(14) . . ?
O4A C80A H80C 111.2 . . ?
O4A C80A H80D 111.2 . . ?
C77A O4A C80A 112.2(15) . . ?
C39 C40A H40A 119.9 . . ?
C39 C40A C41A 120.1(8) . . ?
C41A C40A H40A 119.9 . . ?
C40A C41A H41A 119.5 . . ?
C42A C41A C40A 121.0(8) . . ?
C42A C41A H41A 119.5 . . ?
C41A C42A H42A 120.3 . . ?
C41A C42A C43A 119.5(7) . . ?
C43A C42A H42A 120.3 . . ?
C42A C43A H43A 119.8 . . ?
C42A C43A C44A 120.5(8) . . ?
C44A C43A H43A 119.8 . . ?
C39 C44A C43A 120.7(8) . . ?
C39 C44A H44A 119.7 . . ?
C43A C44A H44A 119.7 . . ?

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
C1 C2 C3 C4 1.3(9) . . . . ?
C2 C1 C6 C5 -2.8(7) . . . . ?
C2 C1 N1 C7 -22.6(6) . . . . ?
C2 C1 N1 Fe1 132.4(4) . . . . ?
C2 C3 C4 C5 -4.9(10) . . . . ?
C3 C4 C5 C6 4.7(10) . . . . ?
C4 C5 C6 C1 -0.8(9) . . . . ?
C6 C1 C2 C3 2.6(7) . . . . ?
C6 C1 N1 C7 160.2(4) . . . . ?
C6 C1 N1 Fe1 -44.9(5) . . . . ?
C8 C9 C10 C11 1.2(9) . . . . ?
C9 C8 C13 C12 0.3(8) . . . . ?
C9 C8 P1 C7 -18.9(4) . . . . ?
C9 C8 P1 C14 -125.7(4) . . . . ?
C9 C8 P1 Fe2 112.0(4) . . . . ?
C9 C10 C11 C12 -0.7(10) . . . . ?
C10 C11 C12 C13 0.0(9) . . . . ?
C11 C12 C13 C8 0.2(9) . . . . ?
C13 C8 C9 C10 -1.1(8) . . . . ?
C13 C8 P1 C7 162.1(4) . . . . ?
C13 C8 P1 C14 55.2(4) . . . . ?
C13 C8 P1 Fe2 -67.1(4) . . . . ?
C14 C15 C16 C17 -0.1(11) . . . . ?
C15 C14 C19 C18 1.2(9) . . . . ?
C15 C14 P1 C7 -42.2(5) . . . . ?
C15 C14 P1 C8 65.1(4) . . . . ?
C15 C14 P1 Fe2 -169.7(4) . . . . ?
C15 C16 C17 C18 0.8(12) . . . . ?
C16 C17 C18 C19 -0.4(13) . . . . ?
C17 C18 C19 C14 -0.6(12) . . . . ?
C19 C14 C15 C16 -0.8(9) . . . . ?
C19 C14 P1 C7 138.1(5) . . . . ?
C19 C14 P1 C8 -114.6(5) . . . . ?
C19 C14 P1 Fe2 10.6(5) . . . . ?
C20 C21 C22 C23 -0.7(11) . . . . ?
C21 C20 C25 C24 1.9(7) . . . . ?
C21 C20 N2 C26 -20.6(6) . . . . ?
C21 C20 N2 Fe2 137.1(4) . . . . ?
C21 C22 C23 C24 2.0(12) . . . . ?
C22 C23 C24 C25 -1.4(11) . . . . ?
C23 C24 C25 C20 -0.6(9) . . . . ?
C25 C20 C21 C22 -1.3(8) . . . . ?
C25 C20 N2 C26 160.2(4) . . . . ?
C25 C20 N2 Fe2 -42.1(5) . . . . ?
C27 C28 C29 C30 1.0(11) . . . . ?
C28 C27 C32 C31 1.3(8) . . . . ?
C28 C27 P2 C26 -54.1(5) . . . . ?
C28 C27 P2 C33 51.1(5) . . . . ?
C28 C27 P2 Fe1 -176.3(4) . . . . ?
C28 C29 C30 C31 1.3(10) . . . . ?
C29 C30 C31 C32 -2.3(9) . . . . ?
C30 C31 C32 C27 1.0(8) . . . . ?
C32 C27 C28 C29 -2.3(9) . . . . ?
C32 C27 P2 C26 126.0(4) . . . . ?
C32 C27 P2 C33 -128.8(4) . . . . ?
C32 C27 P2 Fe1 3.7(4) . . . . ?
C33 C34 C35 C36 2.0(8) . . . . ?
C34 C33 C38 C37 1.2(7) . . . . ?
C34 C33 P2 C26 -37.6(4) . . . . ?
C34 C33 P2 C27 -141.8(4) . . . . ?
C34 C33 P2 Fe1 85.6(4) . . . . ?
C34 C35 C36 C37 -1.7(10) . . . . ?
C35 C36 C37 C38 1.2(10) . . . . ?
C36 C37 C38 C33 -0.9(9) . . . . ?
C38 C33 C34 C35 -1.7(7) . . . . ?
C38 C33 P2 C26 147.1(4) . . . . ?
C38 C33 P2 C27 42.9(4) . . . . ?
C38 C33 P2 Fe1 -89.7(4) . . . . ?
C39 C40 C41 C42 -4(3) . . . . ?
C39 C40A C41A C42A 0.0(3) . . . . ?
C40 C39 C44 C43 -7(2) . . . . ?
C40 C39 N4 C45 98.7(13) . . . . ?
C40 C39 N4 C52 -126.3(13) . . . . ?
C40 C41 C42 C43 -5(3) . . . . ?
C41 C42 C43 C44 7(3) . . . . ?
C42 C43 C44 C39 -1(2) . . . . ?
C44 C39 C40 C41 10(2) . . . . ?
C44 C39 N4 C45 -90.4(12) . . . . ?
C44 C39 N4 C52 44.6(12) . . . . ?
C45 P3 C53 C54 -14.5(14) . . . . ?
C45 P3 C53 C58 155.3(10) . . . . ?
C45 P3 C59 C60 105.3(9) . . . . ?
C45 P3 C59 C64 -71.8(9) . . . . ?
C45 P3 C53A C54A -24(2) . . . . ?
C45 P3 C53A C58A 163.9(18) . . . . ?
C45 P3 C59A C60A 113.9(6) . . . . ?
C45 P3 C59A C64A -66.4(6) . . . . ?
C46 C47 C48 C49 0.6(9) . . . . ?
C47 C46 C51 C50 -2.1(7) . . . . ?
C47 C46 N3 C52 -14.1(6) . . . . ?
C47 C46 N3 Fe1 -156.8(4) . . . . ?
C47 C46 N3 Fe2 110.0(4) . . . . ?
C47 C48 C49 C50 -2.2(10) . . . . ?
C48 C49 C50 C51 1.6(10) . . . . ?
C49 C50 C51 C46 0.6(9) . . . . ?
C51 C46 C47 C48 1.5(7) . . . . ?
C51 C46 N3 C52 168.3(4) . . . . ?
C51 C46 N3 Fe1 25.6(5) . . . . ?
C51 C46 N3 Fe2 -67.6(4) . . . . ?
Fe1 P3 C53 C54 -128.6(12) . . . . ?
Fe1 P3 C53 C58 41.2(13) . . . . ?
Fe1 P3 C59 C60 -141.0(8) . . . . ?
Fe1 P3 C59 C64 41.9(10) . . . . ?
Fe1 P3 C53A C54A -136.6(19) . . . . ?
Fe1 P3 C53A C58A 51(2) . . . . ?
Fe1 P3 C59A C60A -130.0(6) . . . . ?
Fe1 P3 C59A C64A 49.7(6) . . . . ?
N1 C1 C2 C3 -174.7(5) . . . . ?
N1 C1 C6 C5 174.7(5) . . . . ?
N1 C7 P1 C8 85.9(3) . . . . ?
N1 C7 P1 C14 -167.3(3) . . . . ?
N1 C7 P1 Fe2 -43.8(3) . . . . ?
N2 C20 C21 C22 179.5(5) . . . . ?
N2 C20 C25 C24 -178.8(5) . . . . ?
N2 C26 P2 C27 -171.4(3) . . . . ?
N2 C26 P2 C33 83.7(3) . . . . ?
N2 C26 P2 Fe1 -44.3(3) . . . . ?
N3 C46 C47 C48 -176.1(5) . . . . ?
N3 C46 C51 C50 175.6(5) . . . . ?
N3 C52 N4 C39 140.2(3) . . . . ?
N3 C52 N4 C45 -86.0(4) . . . . ?
N4 C39 C40 C41 -179.7(12) . . . . ?
N4 C39 C44 C43 -178.7(12) . . . . ?
N4 C39 C40A C41A -179.84(19) . . . . ?
N4 C39 C44A C43A 179.7(2) . . . . ?
N4 C45 P3 Fe1 -51.5(3) . . . . ?
N4 C45 P3 C53 -174.2(6) . . . . ?
N4 C45 P3 C59 78.0(4) . . . . ?
N4 C45 P3 C53A -176.7(8) . . . . ?
N4 C45 P3 C59A 74.6(6) . . . . ?
N4 C52 N3 C46 -69.9(4) . . . . ?
N4 C52 N3 Fe1 73.8(4) . . . . ?
N4 C52 N3 Fe2 169.3(2) . . . . ?
P1 C7 N1 C1 -154.7(3) . . . . ?
P1 C7 N1 Fe1 49.3(3) . . . . ?
P1 C8 C9 C10 179.9(4) . . . . ?
P1 C8 C13 C12 179.4(4) . . . . ?
P1 C14 C15 C16 179.5(5) . . . . ?
P1 C14 C19 C18 -179.1(6) . . . . ?
P2 C26 N2 C20 -146.1(3) . . . . ?
P2 C26 N2 Fe2 55.6(4) . . . . ?
P2 C27 C28 C29 177.8(5) . . . . ?
P2 C27 C32 C31 -178.8(4) . . . . ?
P2 C33 C34 C35 -177.0(4) . . . . ?
P2 C33 C38 C37 176.6(4) . . . . ?
P3 C45 N4 C39 -148.1(3) . . . . ?
P3 C45 N4 C52 75.2(4) . . . . ?
P3 C53 C54 C55 178.7(11) . . . . ?
P3 C53 C58 C57 -175.9(10) . . . . ?
P3 C59 C60 C61 180.0(9) . . . . ?
P3 C59 C64 C63 176.9(9) . . . . ?
P3 C53A C54A C55A 170.5(18) . . . . ?
P3 C53A C58A C57A -177.4(17) . . . . ?
P3 C59A C60A C61A 180.0(2) . . . . ?
P3 C59A C64A C63A -179.9(2) . . . . ?
C53 P3 C59 C60 -3.7(10) . . . . ?
C53 P3 C59 C64 179.2(9) . . . . ?
C53 C54 C55 C56 -6(2) . . . . ?
C54 C53 C58 C57 -5(2) . . . . ?
C54 C55 C56 C57 -0.2(19) . . . . ?
C55 C56 C57 C58 3.7(17) . . . . ?
C56 C57 C58 C53 -0.7(18) . . . . ?
C58 C53 C54 C55 9(2) . . . . ?
C59 P3 C53 C54 89.6(14) . . . . ?
C59 P3 C53 C58 -100.6(12) . . . . ?
C59 C60 C61 C62 1.7(18) . . . . ?
C60 C59 C64 C63 -0.4(16) . . . . ?
C60 C61 C62 C63 2.8(18) . . . . ?
C61 C62 C63 C64 -6.2(18) . . . . ?
C62 C63 C64 C59 5.0(18) . . . . ?
C64 C59 C60 C61 -2.9(16) . . . . ?
C53A P3 C59A C60A 7.7(8) . . . . ?
C53A P3 C59A C64A -172.6(7) . . . . ?
C53A C54A C55A C56A 13(3) . . . . ?
C54A C53A C58A C57A 10(3) . . . . ?
C54A C55A C56A C57A -2(3) . . . . ?
C55A C56A C57A C58A -5(3) . . . . ?
C56A C57A C58A C53A 1(3) . . . . ?
C58A C53A C54A C55A -17(3) . . . . ?
C59A P3 C53A C54A 86(2) . . . . ?
C59A P3 C53A C58A -86(2) . . . . ?
C59A C60A C61A C62A -0.2(3) . . . . ?
C60A C59A C64A C63A -0.2(4) . . . . ?
C60A C61A C62A C63A 0.0(2) . . . . ?
C61A C62A C63A C64A 0.0(3) . . . . ?
C62A C63A C64A C59A 0.0(3) . . . . ?
C64A C59A C60A C61A 0.3(4) . . . . ?
C65 C66 C67 C68 -22(2) . . . . ?
C66 C65 O1 C68 4(3) . . . . ?
C66 C67 C68 O1 25(2) . . . . ?
C67 C68 O1 C65 -18(2) . . . . ?
O1 C65 C66 C67 12(2) . . . . ?
C69 C70 C71 C72 -15(3) . . . . ?
C70 C69 O2 C72 -2(3) . . . . ?
C70 C71 C72 O2 15(3) . . . . ?
C71 C72 O2 C69 -8(3) . . . . ?
O2 C69 C70 C71 11(3) . . . . ?
C73 C74 C75 C76 -14(4) . . . . ?
C74 C73 O3 C76 35(3) . . . . ?
C74 C75 C76 O3 33(3) . . . . ?
C75 C76 O3 C73 -43(3) . . . . ?
O3 C73 C74 C75 -11(4) . . . . ?
C77 C78 C79 C80 -8(9) . . . . ?
C78 C77 O4 C80 17(8) . . . . ?
C78 C79 C80 O4 18(7) . . . . ?
C79 C80 O4 C77 -22(6) . . . . ?
O4 C77 C78 C79 -5(9) . . . . ?
C65A C66A C67A C68A 20(4) . . . . ?
C66A C65A O1A C68A -28(4) . . . . ?
C66A C67A C68A O1A -37(3) . . . . ?
C67A C68A O1A C65A 41(3) . . . . ?
O1A C65A C66A C67A 4(5) . . . . ?
C69A C70A C71A C72A 13(5) . . . . ?
C70A C69A O2A C72A -32(4) . . . . ?
C70A C71A C72A O2A -32(4) . . . . ?
C71A C72A O2A C69A 40(3) . . . . ?
O2A C69A C70A C71A 11(5) . . . . ?
C73A C74A C75A C76A 14(5) . . . . ?
C74A C73A O3A C76A -41(4) . . . . ?
C74A C75A C76A O3A -37(4) . . . . ?
C75A C76A O3A C73A 49(3) . . . . ?
O3A C73A C74A C75A 14(5) . . . . ?
C77A C78A C79A C80A -22(4) . . . . ?
C78A C77A O4A C80A 14(6) . . . . ?
C78A C79A C80A O4A 30(4) . . . . ?
C79A C80A O4A C77A -27(5) . . . . ?
O4A C77A C78A C79A 6(5) . . . . ?
C40A C39 N4 C45 80.0(6) . . . . ?
C40A C39 N4 C52 -145.0(6) . . . . ?
C40A C39 C44A C43A -0.1(3) . . . . ?
C40A C41A C42A C43A 0.1(3) . . . . ?
C41A C42A C43A C44A -0.2(4) . . . . ?
C42A C43A C44A C39 0.2(4) . . . . ?
C44A C39 N4 C45 -99.8(6) . . . . ?
C44A C39 N4 C52 35.2(6) . . . . ?
C44A C39 C40A C41A 0.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
