# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1457376'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
# local name 2014ncs0849
_audit_creation_date             2016-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C216 H193 Cl12 Co6 Cr8 N24 O48, 4(C4 H8 O)'
_chemical_formula_sum            'C232 H225 Cl12 Co6 Cr8 N24 O52'
_chemical_formula_weight         5376.33
_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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   28.265(4)
_cell_length_b                   29.830(4)
_cell_length_c                   31.290(5)
_cell_angle_alpha                72.023(16)
_cell_angle_beta                 71.093(15)
_cell_angle_gamma                63.981(13)
_cell_volume                     21995(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39474
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.6
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    0.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5518
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            235211
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.911
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'

_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_radiation_wavelength     0.71075

_diffrn_source                   'Rotating Anode'
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'

_diffrn_ambient_temperature      100(2)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                49374
_reflns_number_total             73957
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_molecular_graphics    ?
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus L., Chapuis G. (2007)'
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.451
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3359
_refine_ls_number_reflns         73957
_refine_ls_number_restraints     4431
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.1254
_refine_ls_restrained_S_all      1.426
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3882
_refine_ls_wR_factor_ref         0.4080
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C41
 1.5 with sigma of 0.01
 C49-C50
 1.45 with sigma of 0.01
 C20-C21
 1.45 with sigma of 0.01
 C21-C22
 1.45 with sigma of 0.01
 C314-C315
 1.45 with sigma of 0.01
 C201-C1G
 0.3 with sigma of 0.01
 C121-C122
 1.45 with sigma of 0.01
 C58-C59
 1.45 with sigma of 0.01
 C209-C210
 1.45 with sigma of 0.01
 C307-C308
 1.48 with sigma of 0.01
 C210-C211
 1.45 with sigma of 0.01
 C182-C181
 1.5 with sigma of 0.01
 C309-C310
 1.5 with sigma of 0.01
 C302-C303
 1.52 with sigma of 0.01
 C310-C311
 1.52 with sigma of 0.01
 C32-C31
 1.48 with sigma of 0.01
 C305-C306
 1.52 with sigma of 0.01
 C5-C4
 1.48 with sigma of 0.01
 C316-C315
 1.5 with sigma of 0.01
 C306-C307
 1.5 with sigma of 0.01
3. Restrained planarity
 O45, O46, C199, C200, C201, C202, C203, C204, C205, N23, C206, C207
 with sigma of 0.01
4. Rigid bond restraints
 C203, C204, C205, N23, C206, C207
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C73, C74, C75, C76, C77, C78, C79, C80, C81
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C183, C184, C185, C186, C187, N21, C188, C189, C190
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C191, C192, C193, C194, C195, C196, N22, C197, C198
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N9, O17, O18, O41, O42, O43, O44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C306, C305, O402, C308, C307, C311, C309, C310, O303, C312, C302, C301, O301,
 C303, C304, O304, C313, C314, C315, C316
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C203 \\sim C204 \\sim C205 \\sim N23 \\sim C206 \\sim C207: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim
C81: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C183 \\sim C184 \\sim C185 \\sim C186 \\sim C187 \\sim N21: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C188 \\sim C189 \\sim C190 \\sim C191 \\sim C192 \\sim C193 \\sim C194 \\sim
C195: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C196 \\sim N22 \\sim C197 \\sim C198 \\sim N9 \\sim O17 \\sim O18 \\sim O41
\\sim O42: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O43 \\sim O44: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O402 \\sim C305 \\sim C306 \\sim C308 \\sim C307 \\sim C309 \\sim C310 \\sim
O303 \\sim C311 \\sim C312 \\sim C302 \\sim C301 \\sim O301 \\sim C303 \\sim
C304 \\sim C316 \\sim C313 \\sim C314 \\sim O304 \\sim C315: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C142) \\sim Ueq, Uanis(O45) \\sim Ueq, Uanis(O46) \\sim Ueq, Uanis(C199)
\\sim Ueq, Uanis(C200) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq, Uanis(C205) \\sim Ueq, Uanis(N23)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C183) \\sim Ueq, Uanis(C184) \\sim Ueq, Uanis(C185) \\sim Ueq,
Uanis(C186) \\sim Ueq, Uanis(C187) \\sim Ueq, Uanis(N21) \\sim Ueq, Uanis(C188)
\\sim Ueq, Uanis(C189) \\sim Ueq, Uanis(C190) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C191) \\sim Ueq, Uanis(C192) \\sim Ueq, Uanis(C193) \\sim Ueq,
Uanis(C194) \\sim Ueq, Uanis(C195) \\sim Ueq, Uanis(C196) \\sim Ueq, Uanis(N22)
\\sim Ueq, Uanis(C197) \\sim Ueq, Uanis(C198) \\sim Ueq, Uanis(O41) \\sim Ueq,
Uanis(O42) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O43) \\sim Ueq, Uanis(O44) \\sim Ueq, Uanis(Co2) \\sim Ueq, Uanis(Cl3)
\\sim Ueq, Uanis(Cl4) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C208) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C19) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C208) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C73) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C73) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C208) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C193) = Uanis(C1X)
Uanis(C201) = Uanis(C1G)
Uanis(O22) = Uanis(O22A)
Uanis(C203) = Uanis(C1C)
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{Co1, Cl1, Cl2} sigma for 1-2: 0.02, 1-3: 0.04
as
{Co2, Cl3, Cl4}
{Cr7, O33, O34, C145, C146, C147, C148, C149, C150, C151, N17, C152, C153}
sigma for 1-2: 0.02, 1-3: 0.04
as
{Cr8, O45, O46, C199, C200, C201, C202, C203, C204, C205, N23, C206, C207}
8. Others
 Sof(Cl3A)=Sof(Co2A)=Sof(Cl4A)=Sof(C98A)=Sof(H98A)=Sof(C99A)=Sof(H99A)=
 Sof(C95A)=Sof(C96A)=Sof(H96A)=Sof(C97A)=Sof(H97A)=Sof(N11A)=Sof(C94A)=
 Sof(O22A)=Sof(C93A)=Sof(H93A)=Sof(C92A)=Sof(O21A)=Sof(C91A)=Sof(H91D)=
 Sof(H91E)=Sof(H91F)=Sof(N23A)=Sof(C1A)=Sof(H1AA)=Sof(C1B)=Sof(H1BA)=Sof(C1C)=
 Sof(C1D)=Sof(H1D)=Sof(C1E)=Sof(H1E)=Sof(C1F)=Sof(N21A)=Sof(C1J)=Sof(H1J)=
 Sof(C1K)=Sof(H1K)=Sof(C1L)=Sof(H1L)=Sof(C1M)=Sof(H1M)=Sof(C1N)=Sof(C1O)=
 Sof(O42A)=Sof(C1P)=Sof(H1P)=Sof(N22A)=Sof(C1S)=Sof(H1S)=Sof(C1T)=Sof(H1T)=
 Sof(C1U)=Sof(H1U)=Sof(C1V)=Sof(H1V)=Sof(C1W)=Sof(C1X)=Sof(O44A)=Sof(C1Y)=
 Sof(H1Y)=Sof(C1Z)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(O43A)=1-FVAR(1)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C92)=Sof(C93)=Sof(H93)=Sof(C94)=
 Sof(C95)=Sof(C96)=Sof(H96)=Sof(C97)=Sof(H97)=Sof(N11)=Sof(C98)=Sof(H98)=
 Sof(C99)=Sof(H99)=Sof(C183)=Sof(H183)=Sof(C184)=Sof(C185)=Sof(C186)=Sof(H186)=
 Sof(C187)=Sof(H187)=Sof(N21)=Sof(C188)=Sof(H188)=Sof(C189)=Sof(H189)=Sof(C190)=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C191)=Sof(C192)=Sof(H192)=Sof(C193)=
 Sof(C194)=Sof(C195)=Sof(H195)=Sof(C196)=Sof(H196)=Sof(N22)=Sof(C197)=Sof(H197)=
 Sof(C198)=Sof(H198)=Sof(O21)=Sof(O22)=Sof(O42)=Sof(O43)=Sof(O44)=Sof(Co2)=
 Sof(Cl3)=Sof(Cl4)=Sof(C202)=Sof(C203)=Sof(C204)=Sof(H204)=Sof(C205)=Sof(H205)=
 Sof(N23)=Sof(C206)=Sof(H206)=Sof(C207)=Sof(H207)=FVAR(1)
 Sof(C1G)=Sof(H1G)=1-FVAR(2)
 Sof(C201)=Sof(H201)=FVAR(2)
9.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,
 H30H), C305(H30I,H30J), C308(H30K,H30L), C307(H30M,H30N), C309(H30Q,H30R),
 C310(H31A,H31B), C311(H31C,H31D), C312(H31E,H31F), C313(H31G,H31H), C314(H31I,
 H31J), C315(H31K,H31L), C316(H31M,H31N), C306(H30O,H30P)
9.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C33(H33),
  C34(H34), C35(H35), C36(H36), C39(H39), C48(H48), C51(H51), C52(H52),
 C53(H53), C54(H54), C57(H57), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66),
  C69(H69), C70(H70), C71(H71), C72(H72), C75(H75), C78(H78), C79(H79),
 C80(H80), C81(H81), C84(H84), C87(H87), C88(H88), C89(H89), C90(H90), C93(H93),
  C96(H96), C97(H97), C98(H98), C99(H99), C102(H102), C105(H105), C106(H106),
 C107(H107), C108(H108), C111(H111), C114(H114), C115(H115), C116(H116),
 C117(H117), C120(H120), C123(H123), C124(H124), C125(H125), C126(H126),
 C129(H129), C132(H132), C133(H133), C134(H134), C135(H135), C138(H138),
 C141(H141), C142(H142), C143(H143), C144(H144), C156(H156), C159(H159),
 C160(H160), C161(H161), C162(H162), C165(H165), C168(H168), C169(H169),
 C170(H170), C171(H171), C174(H174), C177(H177), C178(H178), C179(H179),
 C180(H180), C183(H183), C186(H186), C187(H187), C188(H188), C189(H189),
 C192(H192), C195(H195), C196(H196), C197(H197), C198(H198), C210(H210),
 C213(H213), C214(H214), C215(H215), C216(H216), C44(H44), C45(H45), C42(H42),
 C43(H43), C147(H147), C150(H150), C151(H151), C152(H152), C153(H153),
 C201(H201), C204(H204), C205(H205), C206(H206), C207(H207), C98A(H98A),
 C99A(H99A), C96A(H96A), C97A(H97A), C93A(H93A), C1A(H1AA), C1B(H1BA), C1D(H1D),
  C1E(H1E), C1J(H1J), C1K(H1K), C1L(H1L), C1M(H1M), C1P(H1P), C1S(H1S),
 C1T(H1T), C1U(H1U), C1V(H1V), C1Y(H1Y), C1G(H1G)
9.c Fitted hexagon refined as free rotating group:
 C95(C96,C97,N11,C98,C99), C185(C186,C187,N21,C188,C189), C194(C195,C196,N22,
 C197,C198), N5(C44,C45,C41,C42,C43)
9.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C28(H28A,H28B,
 H28C), C37(H37A,H37B,H37C), C46(H46A,H46B,H46C), C55(H55A,H55B,H55C), C64(H64A,
 H64B,H64C), C73(H73A,H73B,H73C), C82(H82A,H82B,H82C), C91(H91A,H91B,H91C),
 C100(H10D,H10E,H10F), C109(H10G,H10H,H10I), C118(H11A,H11B,H11C), C127(H12A,
 H12B,H12C), C136(H13A,H13B,H13C), C154(H15A,H15B,H15C), C163(H16A,H16B,H16C),
 C172(H17A,H17B,H17C), C190(H19D,H19E,H19F), C208(H20A,H20B,H20C), C145(H14A,
 H14B,H14C), C199(H19G,H19H,H19I), C91A(H91D,H91E,H91F), C181(H18A,H18B,H18C),
 C2A(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2699(5) 1.0495(4) 0.7129(4) 0.096(3) Uani 1 1 d . U . . .
H1A H -0.2787 1.0753 0.7305 0.144 Uiso 1 1 calc GR . . . .
H1B H -0.3030 1.0458 0.7138 0.144 Uiso 1 1 calc GR . . . .
H1C H -0.2529 1.0601 0.6808 0.144 Uiso 1 1 calc GR . . . .
C2 C -0.2322(4) 1.0002(3) 0.7333(3) 0.0645(18) Uani 1 1 d . U . . .
C3 C -0.1973(4) 0.9995(3) 0.7551(3) 0.076(2) Uani 1 1 d . U . . .
H3 H -0.1965 1.0313 0.7538 0.091 Uiso 1 1 calc R . . . .
C4 C -0.1617(2) 0.9556(2) 0.7798(2) 0.0430(13) Uani 1 1 d D U . . .
C5 C -0.1228(3) 0.9582(3) 0.8014(2) 0.0529(15) Uani 1 1 d D U . . .
C6 C -0.1199(3) 1.0016(3) 0.8028(2) 0.0528(15) Uani 1 1 d . U . . .
H6 H -0.1441 1.0334 0.7900 0.063 Uiso 1 1 calc R . . . .
C7 C -0.0820(3) 1.0004(2) 0.8227(2) 0.0467(14) Uani 1 1 d . U . . .
H7 H -0.0811 1.0319 0.8223 0.056 Uiso 1 1 calc R . . . .
C8 C -0.0503(3) 0.9132(3) 0.8421(3) 0.0582(18) Uani 1 1 d . U . . .
H8 H -0.0271 0.8816 0.8563 0.070 Uiso 1 1 calc R . . . .
C9 C -0.0883(3) 0.9135(3) 0.8212(3) 0.0593(18) Uani 1 1 d . U . . .
H9 H -0.0896 0.8823 0.8210 0.071 Uiso 1 1 calc R . . . .
C10 C -0.2350(4) 0.8290(4) 0.6714(3) 0.074(2) Uani 1 1 d . U . . .
H10A H -0.2107 0.8037 0.6521 0.112 Uiso 1 1 calc GR . . . .
H10B H -0.2597 0.8576 0.6537 0.112 Uiso 1 1 calc GR . . . .
H10C H -0.2558 0.8133 0.6987 0.112 Uiso 1 1 calc GR . . . .
C11 C -0.2033(3) 0.8471(3) 0.6857(2) 0.0632(19) Uani 1 1 d . U . . .
C12 C -0.1492(3) 0.8424(3) 0.6600(2) 0.0556(17) Uani 1 1 d . U . . .
H12 H -0.1336 0.8236 0.6360 0.067 Uiso 1 1 calc R . . . .
C13 C -0.1182(3) 0.8636(3) 0.6681(2) 0.0488(14) Uani 1 1 d . U . . .
C14 C -0.0651(3) 0.8598(3) 0.6383(2) 0.0471(14) Uani 1 1 d . U . . .
C15 C -0.0491(3) 0.8507(3) 0.5947(2) 0.0522(15) Uani 1 1 d . U . . .
H15 H -0.0722 0.8457 0.5818 0.063 Uiso 1 1 calc R . . . .
C16 C 0.0032(3) 0.8489(3) 0.5692(2) 0.0554(17) Uani 1 1 d . U . . .
H16 H 0.0139 0.8433 0.5386 0.067 Uiso 1 1 calc R . . . .
C17 C 0.0220(3) 0.8639(3) 0.6263(3) 0.0590(18) Uani 1 1 d . U . . .
H17 H 0.0463 0.8677 0.6387 0.071 Uiso 1 1 calc R . . . .
C18 C -0.0315(3) 0.8690(4) 0.6538(3) 0.067(2) Uani 1 1 d . U . . .
H18 H -0.0431 0.8788 0.6828 0.081 Uiso 1 1 calc R . . . .
C19 C -0.0092(5) 0.5543(5) 0.5824(4) 0.100(3) Uani 1 1 d . U . . .
H19A H -0.0406 0.5645 0.6076 0.150 Uiso 1 1 calc GR . . . .
H19B H -0.0054 0.5224 0.5763 0.150 Uiso 1 1 calc GR . . . .
H19C H -0.0143 0.5809 0.5546 0.150 Uiso 1 1 calc GR . . . .
C20 C 0.0416(4) 0.5466(4) 0.5958(2) 0.071(2) Uani 1 1 d D U . . .
C21 C 0.0364(3) 0.5545(4) 0.6402(2) 0.064(2) Uani 1 1 d D U . . .
H21A H 0.0165 0.5336 0.6627 0.077 Uiso 1 1 calc R . . . .
H21B H 0.0121 0.5905 0.6408 0.077 Uiso 1 1 calc R . . . .
C22 C 0.0804(3) 0.5457(3) 0.6589(2) 0.0549(16) Uani 1 1 d D U . . .
C23 C 0.0678(3) 0.5556(2) 0.7056(2) 0.0478(14) Uani 1 1 d . U . . .
C24 C 0.1101(3) 0.5571(3) 0.7194(2) 0.0560(17) Uani 1 1 d . U . . .
H24 H 0.1440 0.5522 0.6982 0.067 Uiso 1 1 calc R . . . .
C25 C 0.1044(3) 0.5650(3) 0.7603(2) 0.0514(15) Uani 1 1 d . U . . .
H25 H 0.1340 0.5647 0.7687 0.062 Uiso 1 1 calc R . . . .
C26 C 0.0136(4) 0.5743(3) 0.7787(2) 0.0564(17) Uani 1 1 d . U . . .
H26 H -0.0212 0.5817 0.7988 0.068 Uiso 1 1 calc R . . . .
C27 C 0.0208(4) 0.5643(3) 0.7372(2) 0.0582(17) Uani 1 1 d . U . . .
H27 H -0.0088 0.5633 0.7299 0.070 Uiso 1 1 calc R . . . .
C28 C 0.2222(4) 0.5442(3) 0.4284(2) 0.0603(19) Uani 1 1 d . U . . .
H28A H 0.2389 0.5686 0.4092 0.090 Uiso 1 1 calc GR . . . .
H28B H 0.1956 0.5454 0.4140 0.090 Uiso 1 1 calc GR . . . .
H28C H 0.2501 0.5099 0.4316 0.090 Uiso 1 1 calc GR . . . .
C29 C 0.1955(3) 0.5573(3) 0.4738(2) 0.0562(17) Uani 1 1 d . U . . .
C30 C 0.1846(3) 0.6071(3) 0.4798(2) 0.0546(17) Uani 1 1 d . U . . .
H30 H 0.1963 0.6296 0.4539 0.066 Uiso 1 1 calc R . . . .
C31 C 0.1585(3) 0.6243(2) 0.5201(2) 0.0421(13) Uani 1 1 d D U . . .
C32 C 0.1514(3) 0.6764(2) 0.5228(2) 0.0503(16) Uani 1 1 d D U . . .
C33 C 0.1298(4) 0.6902(3) 0.5669(2) 0.062(2) Uani 1 1 d . U . . .
H33 H 0.1209 0.6672 0.5938 0.074 Uiso 1 1 calc R . . . .
C34 C 0.1222(3) 0.7395(3) 0.5692(2) 0.0559(18) Uani 1 1 d . U . . .
H34 H 0.1070 0.7487 0.5986 0.067 Uiso 1 1 calc R . . . .
C35 C 0.1536(3) 0.7606(3) 0.4932(2) 0.0509(15) Uani 1 1 d . U . . .
H35 H 0.1621 0.7848 0.4673 0.061 Uiso 1 1 calc R . . . .
C36 C 0.1620(3) 0.7119(3) 0.4862(2) 0.0514(16) Uani 1 1 d . U . . .
H36 H 0.1751 0.7047 0.4561 0.062 Uiso 1 1 calc R . . . .
C37 C 0.2155(4) 0.3664(3) 0.6201(3) 0.069(2) Uani 1 1 d . U . . .
H37A H 0.2389 0.3458 0.6420 0.103 Uiso 1 1 calc GR . . . .
H37B H 0.2292 0.3513 0.5926 0.103 Uiso 1 1 calc GR . . . .
H37C H 0.1787 0.3674 0.6345 0.103 Uiso 1 1 calc GR . . . .
C38 C 0.2149(3) 0.4195(3) 0.6065(2) 0.0525(15) Uani 1 1 d . U . . .
C39 C 0.2531(3) 0.4300(3) 0.6159(3) 0.0565(16) Uani 1 1 d . U . . .
H39 H 0.2768 0.4033 0.6340 0.068 Uiso 1 1 calc R . . . .
C40 C 0.2600(3) 0.4768(2) 0.6007(2) 0.0483(14) Uani 1 1 d D U . . .
C46 C 0.4643(4) 0.6883(3) 0.3298(3) 0.077(2) Uani 1 1 d . U . . .
H46A H 0.4714 0.6519 0.3369 0.116 Uiso 1 1 calc GR . . . .
H46B H 0.4912 0.6957 0.3027 0.116 Uiso 1 1 calc GR . . . .
H46C H 0.4281 0.7077 0.3233 0.116 Uiso 1 1 calc GR . . . .
C47 C 0.4672(3) 0.7027(3) 0.3687(2) 0.0596(18) Uani 1 1 d . U . . .
C48 C 0.4647(3) 0.6681(3) 0.4128(2) 0.0553(18) Uani 1 1 d . U . . .
H48 H 0.4587 0.6385 0.4149 0.066 Uiso 1 1 calc R . . . .
C49 C 0.4706(3) 0.6756(3) 0.4540(2) 0.0570(18) Uani 1 1 d D U . . .
C50 C 0.4655(3) 0.6372(2) 0.4971(2) 0.0489(15) Uani 1 1 d D U . . .
C51 C 0.4665(3) 0.5880(2) 0.4984(2) 0.0497(16) Uani 1 1 d . U . . .
H51 H 0.4708 0.5777 0.4711 0.060 Uiso 1 1 calc R . . . .
C52 C 0.4612(4) 0.5566(3) 0.5407(2) 0.0567(19) Uani 1 1 d . U . . .
H52 H 0.4618 0.5243 0.5411 0.068 Uiso 1 1 calc R . . . .
C53 C 0.4508(4) 0.6154(3) 0.5786(3) 0.073(2) Uani 1 1 d . U . . .
H53 H 0.4414 0.6266 0.6066 0.087 Uiso 1 1 calc R . . . .
C54 C 0.4586(4) 0.6486(3) 0.5388(3) 0.071(2) Uani 1 1 d . U . . .
H54 H 0.4594 0.6798 0.5396 0.085 Uiso 1 1 calc R . . . .
C55 C 0.5181(4) 0.2529(4) 0.9199(3) 0.085(3) Uani 1 1 d . U . . .
H55A H 0.5477 0.2462 0.8927 0.128 Uiso 1 1 calc GR . . . .
H55B H 0.5127 0.2212 0.9366 0.128 Uiso 1 1 calc GR . . . .
H55C H 0.5269 0.2661 0.9401 0.128 Uiso 1 1 calc GR . . . .
C56 C 0.4661(4) 0.2922(3) 0.9046(3) 0.0577(17) Uani 1 1 d . U . . .
C57 C 0.4735(4) 0.3246(3) 0.8607(3) 0.067(2) Uani 1 1 d . U . . .
H57 H 0.5087 0.3227 0.8438 0.081 Uiso 1 1 calc R . . . .
C58 C 0.4270(3) 0.3601(3) 0.8424(2) 0.0544(15) Uani 1 1 d D U . . .
C59 C 0.4329(3) 0.3934(3) 0.7970(2) 0.0581(17) Uani 1 1 d D U . . .
C60 C 0.3852(3) 0.4315(3) 0.7813(2) 0.0586(18) Uani 1 1 d . U . . .
H60 H 0.3501 0.4347 0.7994 0.070 Uiso 1 1 calc R . . . .
C61 C 0.3930(3) 0.4637(3) 0.7381(2) 0.0593(18) Uani 1 1 d . U . . .
H61 H 0.3619 0.4884 0.7273 0.071 Uiso 1 1 calc R . . . .
C62 C 0.4839(3) 0.4236(3) 0.7262(2) 0.0646(19) Uani 1 1 d . U . . .
H62 H 0.5177 0.4188 0.7050 0.077 Uiso 1 1 calc R . . . .
C63 C 0.4851(3) 0.3921(3) 0.7663(2) 0.0576(17) Uani 1 1 d . U . . .
H63 H 0.5183 0.3695 0.7749 0.069 Uiso 1 1 calc R . . . .
C64 C 0.2808(4) 0.3041(3) 1.0687(3) 0.081(3) Uani 1 1 d . U . . .
H64A H 0.2660 0.3255 1.0918 0.122 Uiso 1 1 calc GR . . . .
H64B H 0.3092 0.2721 1.0789 0.122 Uiso 1 1 calc GR . . . .
H64C H 0.2520 0.2967 1.0650 0.122 Uiso 1 1 calc GR . . . .
C65 C 0.3038(3) 0.3310(2) 1.0241(2) 0.0515(16) Uani 1 1 d . U . . .
C66 C 0.3073(3) 0.3795(3) 1.0220(2) 0.0582(18) Uani 1 1 d . U . . .
H66 H 0.2904 0.3944 1.0486 0.070 Uiso 1 1 calc R . . . .
C67 C 0.3333(3) 0.4045(3) 0.9841(2) 0.0565(18) Uani 1 1 d . U . . .
C68 C 0.3296(3) 0.4557(3) 0.9851(2) 0.0553(17) Uani 1 1 d . U . . .
C69 C 0.3434(4) 0.4865(3) 0.9442(3) 0.072(2) Uani 1 1 d . U . . .
H69 H 0.3511 0.4764 0.9159 0.086 Uiso 1 1 calc R . . . .
C70 C 0.3464(4) 0.5332(3) 0.9435(2) 0.069(2) Uani 1 1 d . U . . .
H70 H 0.3559 0.5538 0.9148 0.083 Uiso 1 1 calc R . . . .
C71 C 0.3238(3) 0.5197(3) 1.0225(2) 0.0578(18) Uani 1 1 d . U . . .
H71 H 0.3156 0.5314 1.0501 0.069 Uiso 1 1 calc R . . . .
C72 C 0.3224(4) 0.4721(3) 1.0257(2) 0.065(2) Uani 1 1 d . U . . .
H72 H 0.3167 0.4508 1.0550 0.078 Uiso 1 1 calc R . . . .
C73 C 0.7057(5) 0.4314(4) 0.8364(4) 0.115(4) Uani 1 1 d . U . . .
H73A H 0.6838 0.4105 0.8490 0.173 Uiso 1 1 calc GR . . . .
H73B H 0.7264 0.4260 0.8585 0.173 Uiso 1 1 calc GR . . . .
H73C H 0.7306 0.4219 0.8075 0.173 Uiso 1 1 calc GR . . . .
C74 C 0.6704(4) 0.4851(4) 0.8273(3) 0.101(4) Uani 1 1 d . U . . .
C75 C 0.6181(4) 0.5029(3) 0.8525(4) 0.101(4) Uani 1 1 d . U . . .
H75 H 0.6050 0.4785 0.8745 0.122 Uiso 1 1 calc R . . . .
C76 C 0.5825(3) 0.5542(3) 0.8485(2) 0.063(2) Uani 1 1 d . U . . .
C77 C 0.5278(4) 0.5699(3) 0.8802(3) 0.080(3) Uani 1 1 d . U . . .
C78 C 0.4865(4) 0.6174(3) 0.8702(3) 0.089(3) Uani 1 1 d . U . . .
H78 H 0.4927 0.6425 0.8441 0.107 Uiso 1 1 calc R . . . .
C79 C 0.4394(4) 0.6255(3) 0.8982(3) 0.083(3) Uani 1 1 d . U . . .
H79 H 0.4126 0.6578 0.8898 0.100 Uiso 1 1 calc R . . . .
C80 C 0.4593(3) 0.5535(3) 0.9471(3) 0.064(2) Uani 1 1 d . U . . .
H80 H 0.4492 0.5317 0.9746 0.077 Uiso 1 1 calc R . . . .
C81 C 0.5140(3) 0.5366(3) 0.9202(3) 0.065(2) Uani 1 1 d . U . . .
H81 H 0.5398 0.5040 0.9294 0.078 Uiso 1 1 calc R . . . .
C82 C 0.7690(4) 0.5603(5) 0.6404(3) 0.101(4) Uani 1 1 d . U . . .
H82A H 0.7717 0.5453 0.6155 0.151 Uiso 1 1 calc GR . . . .
H82B H 0.8003 0.5397 0.6544 0.151 Uiso 1 1 calc GR . . . .
H82C H 0.7684 0.5950 0.6279 0.151 Uiso 1 1 calc GR . . . .
C83 C 0.7184(4) 0.5618(4) 0.6760(3) 0.069(2) Uani 1 1 d . U . . .
C84 C 0.6763(4) 0.5548(5) 0.6663(3) 0.093(3) Uani 1 1 d . U . . .
H84 H 0.6812 0.5513 0.6359 0.112 Uiso 1 1 calc R . . . .
C85 C 0.6287(3) 0.5527(3) 0.6972(2) 0.0537(16) Uani 1 1 d . U . . .
C86 C 0.5874(3) 0.5429(3) 0.6844(2) 0.0599(17) Uani 1 1 d . U . . .
C87 C 0.5417(3) 0.5462(3) 0.7152(2) 0.0588(17) Uani 1 1 d . U . . .
H87 H 0.5363 0.5530 0.7445 0.071 Uiso 1 1 calc R . . . .
C88 C 0.5007(3) 0.5395(3) 0.7041(2) 0.0538(16) Uani 1 1 d . U . . .
H88 H 0.4676 0.5433 0.7261 0.065 Uiso 1 1 calc R . . . .
C89 C 0.5555(4) 0.5259(3) 0.6325(3) 0.067(2) Uani 1 1 d . U . . .
H89 H 0.5610 0.5217 0.6021 0.081 Uiso 1 1 calc R . . . .
C90 C 0.5961(4) 0.5297(4) 0.6442(3) 0.075(2) Uani 1 1 d . U . . .
H90 H 0.6306 0.5229 0.6238 0.090 Uiso 1 1 calc R . . . .
C91 C 0.6905(6) 0.6564(6) 0.8401(4) 0.037(3) Uani 0.600(3) 1 d . U P A 1
H91A H 0.6807 0.6917 0.8419 0.056 Uiso 0.600(3) 1 calc GR . P A 1
H91B H 0.7299 0.6398 0.8318 0.056 Uiso 0.600(3) 1 calc GR . P A 1
H91C H 0.6765 0.6382 0.8700 0.056 Uiso 0.600(3) 1 calc GR . P A 1
C92 C 0.6645(9) 0.6556(8) 0.8011(7) 0.039(3) Uani 0.600(3) 1 d . U P A 1
C93 C 0.6253(8) 0.6929(7) 0.7865(6) 0.042(3) Uani 0.600(3) 1 d . U P A 1
H93 H 0.6094 0.7222 0.7999 0.050 Uiso 0.600(3) 1 calc R . P A 1
C94 C 0.6044(6) 0.6929(5) 0.7517(4) 0.035(2) Uani 0.600(3) 1 d . U P A 1
C95 C 0.5568(3) 0.7376(2) 0.7323(3) 0.043(2) Uani 0.600(3) 1 d . U P A 1
C96 C 0.5254(4) 0.73125(19) 0.7100(3) 0.066(3) Uani 0.600(3) 1 d G U P A 1
H96 H 0.5317 0.6982 0.7072 0.079 Uiso 0.600(3) 1 calc R . P A 1
C97 C 0.4849(3) 0.7733(3) 0.6918(3) 0.051(3) Uani 0.600(3) 1 d G U P A 1
H97 H 0.4635 0.7690 0.6766 0.061 Uiso 0.600(3) 1 calc R . P A 1
N11 N 0.4757(3) 0.8218(2) 0.6959(3) 0.055(2) Uani 0.600(3) 1 d G U P A 1
C98 C 0.5071(3) 0.82807(19) 0.7181(3) 0.061(3) Uani 0.600(3) 1 d G U P A 1
H98 H 0.5008 0.8612 0.7209 0.073 Uiso 0.600(3) 1 calc R . P A 1
C99 C 0.5476(3) 0.7860(3) 0.7363(3) 0.046(2) Uani 0.600(3) 1 d G U P A 1
H99 H 0.5690 0.7903 0.7515 0.055 Uiso 0.600(3) 1 calc R . P A 1
C100 C 0.4516(4) 0.8859(4) 0.9825(5) 0.098(3) Uani 1 1 d . U . . .
H10D H 0.4785 0.8511 0.9868 0.148 Uiso 1 1 calc GR . . . .
H10E H 0.4397 0.8989 1.0109 0.148 Uiso 1 1 calc GR . . . .
H10F H 0.4677 0.9076 0.9573 0.148 Uiso 1 1 calc GR . . . .
C101 C 0.4051(5) 0.8859(4) 0.9711(4) 0.089(3) Uani 1 1 d . U . . .
C102 C 0.3998(4) 0.8381(3) 0.9756(5) 0.095(4) Uani 1 1 d . U . . .
H102 H 0.4284 0.8068 0.9827 0.114 Uiso 1 1 calc R . . . .
C103 C 0.3499(3) 0.8378(3) 0.9690(3) 0.0593(17) Uani 1 1 d . U . . .
C104 C 0.3503(3) 0.7881(3) 0.9720(3) 0.0541(16) Uani 1 1 d . U . . .
C105 C 0.3028(3) 0.7856(3) 0.9646(2) 0.0529(16) Uani 1 1 d . U . . .
H105 H 0.2722 0.8155 0.9587 0.063 Uiso 1 1 calc R . . . .
C106 C 0.3042(3) 0.7386(3) 0.9665(3) 0.0609(18) Uani 1 1 d . U . . .
H106 H 0.2740 0.7375 0.9604 0.073 Uiso 1 1 calc R . . . .
C107 C 0.3886(3) 0.6957(3) 0.9836(4) 0.076(2) Uani 1 1 d . U . . .
H107 H 0.4179 0.6646 0.9898 0.091 Uiso 1 1 calc R . . . .
C108 C 0.3925(4) 0.7403(3) 0.9824(5) 0.097(4) Uani 1 1 d . U . . .
H108 H 0.4237 0.7393 0.9887 0.116 Uiso 1 1 calc R . . . .
C109 C 0.1992(4) 0.9512(4) 1.0849(3) 0.074(2) Uani 1 1 d . U . . .
H10G H 0.1660 0.9445 1.0993 0.111 Uiso 1 1 calc GR . . . .
H10H H 0.1933 0.9849 1.0885 0.111 Uiso 1 1 calc GR . . . .
H10I H 0.2284 0.9253 1.0998 0.111 Uiso 1 1 calc GR . . . .
C110 C 0.2147(3) 0.9497(3) 1.0339(2) 0.0555(16) Uani 1 1 d . U . . .
C111 C 0.1790(4) 0.9524(3) 1.0125(2) 0.0561(17) Uani 1 1 d . U . . .
H111 H 0.1455 0.9510 1.0312 0.067 Uiso 1 1 calc R . . . .
C112 C 0.1869(3) 0.9571(3) 0.9644(2) 0.0490(14) Uani 1 1 d . U . . .
C113 C 0.1461(3) 0.9568(2) 0.9451(2) 0.0473(14) Uani 1 1 d . U . . .
C114 C 0.1594(3) 0.9491(3) 0.9000(2) 0.0552(17) Uani 1 1 d . U . . .
H114 H 0.1946 0.9449 0.8816 0.066 Uiso 1 1 calc R . . . .
C115 C 0.1211(3) 0.9477(3) 0.8821(2) 0.0594(18) Uani 1 1 d . U . . .
H115 H 0.1312 0.9427 0.8514 0.071 Uiso 1 1 calc R . . . .
C116 C 0.0578(3) 0.9612(3) 0.9488(2) 0.0546(16) Uani 1 1 d . U . . .
H116 H 0.0223 0.9654 0.9664 0.066 Uiso 1 1 calc R . . . .
C117 C 0.0937(3) 0.9642(3) 0.9688(2) 0.0541(16) Uani 1 1 d . U . . .
H117 H 0.0819 0.9713 0.9989 0.065 Uiso 1 1 calc R . . . .
C118 C -0.0478(4) 1.2034(3) 0.5664(4) 0.079(2) Uani 1 1 d . U . . .
H11A H -0.0663 1.1889 0.5562 0.118 Uiso 1 1 calc GR . . . .
H11B H -0.0427 1.2325 0.5430 0.118 Uiso 1 1 calc GR . . . .
H11C H -0.0696 1.2147 0.5954 0.118 Uiso 1 1 calc GR . . . .
C119 C 0.0071(3) 1.1632(3) 0.5738(3) 0.0581(17) Uani 1 1 d . U . . .
C120 C 0.0230(3) 1.1124(3) 0.5658(3) 0.0566(17) Uani 1 1 d . U . . .
H120 H -0.0034 1.1054 0.5593 0.068 Uiso 1 1 calc R . . . .
C121 C 0.0726(3) 1.0737(2) 0.5667(2) 0.0503(14) Uani 1 1 d D U . . .
C122 C 0.0825(3) 1.0232(2) 0.5597(2) 0.0479(14) Uani 1 1 d D U . . .
C123 C 0.1284(3) 0.9821(3) 0.5698(3) 0.0594(18) Uani 1 1 d . U . . .
H123 H 0.1545 0.9865 0.5794 0.071 Uiso 1 1 calc R . . . .
C124 C 0.1358(3) 0.9334(3) 0.5657(3) 0.0615(19) Uani 1 1 d . U . . .
H124 H 0.1669 0.9054 0.5736 0.074 Uiso 1 1 calc R . . . .
C125 C 0.0591(3) 0.9643(3) 0.5428(3) 0.0579(17) Uani 1 1 d . U . . .
H125 H 0.0336 0.9584 0.5339 0.069 Uiso 1 1 calc R . . . .
C126 C 0.0461(3) 1.0135(3) 0.5451(3) 0.0626(19) Uani 1 1 d . U . . .
H126 H 0.0140 1.0400 0.5373 0.075 Uiso 1 1 calc R . . . .
C127 C 0.4189(4) 0.9187(4) 0.3213(4) 0.102(4) Uani 1 1 d . U . . .
H12A H 0.3856 0.9358 0.3099 0.154 Uiso 1 1 calc GR . . . .
H12B H 0.4494 0.9055 0.2964 0.154 Uiso 1 1 calc GR . . . .
H12C H 0.4249 0.9431 0.3319 0.154 Uiso 1 1 calc GR . . . .
C128 C 0.4142(4) 0.8756(4) 0.3607(3) 0.085(3) Uani 1 1 d . U . . .
C129 C 0.3636(4) 0.8770(3) 0.3864(3) 0.083(3) Uani 1 1 d . U . . .
H129 H 0.3326 0.9069 0.3814 0.099 Uiso 1 1 calc R . . . .
C130 C 0.3577(3) 0.8345(3) 0.4202(3) 0.0552(17) Uani 1 1 d . U . . .
C131 C 0.3027(3) 0.8378(3) 0.4476(3) 0.066(2) Uani 1 1 d . U . . .
C132 C 0.2940(3) 0.8002(3) 0.4843(2) 0.0536(16) Uani 1 1 d . U . . .
H132 H 0.3243 0.7712 0.4925 0.064 Uiso 1 1 calc R . . . .
C133 C 0.2443(3) 0.8030(3) 0.5092(2) 0.0566(17) Uani 1 1 d . U . . .
H133 H 0.2415 0.7749 0.5332 0.068 Uiso 1 1 calc R . . . .
C134 C 0.2051(3) 0.8813(3) 0.4652(3) 0.072(2) Uani 1 1 d . U . . .
H134 H 0.1746 0.9114 0.4595 0.087 Uiso 1 1 calc R . . . .
C135 C 0.2529(3) 0.8784(3) 0.4367(3) 0.080(3) Uani 1 1 d . U . . .
H135 H 0.2544 0.9032 0.4091 0.096 Uiso 1 1 calc R . . . .
C136 C 0.1056(4) 1.2347(3) 0.6686(3) 0.070(2) Uani 1 1 d . U . . .
H13A H 0.0878 1.2391 0.7005 0.105 Uiso 1 1 calc GR . . . .
H13B H 0.0885 1.2655 0.6474 0.105 Uiso 1 1 calc GR . . . .
H13C H 0.1439 1.2285 0.6632 0.105 Uiso 1 1 calc GR . . . .
C137 C 0.1005(3) 1.1911(3) 0.6608(2) 0.0541(17) Uani 1 1 d . U . . .
C138 C 0.0907(3) 1.1532(3) 0.6981(2) 0.0537(18) Uani 1 1 d . U . . .
H138 H 0.0917 1.1546 0.7276 0.064 Uiso 1 1 calc R . . . .
C139 C 0.0797(3) 1.1138(2) 0.6945(2) 0.0441(14) Uani 1 1 d . U . . .
C140 C 0.0626(3) 1.0781(3) 0.7363(2) 0.0513(17) Uani 1 1 d . U . . .
C141 C 0.0601(3) 1.0345(3) 0.7309(2) 0.0480(15) Uani 1 1 d . U . . .
H141 H 0.0679 1.0278 0.7011 0.058 Uiso 1 1 calc R . . . .
C142 C 0.0458(3) 1.0009(2) 0.76996(19) 0.0406(13) Uani 1 1 d . U . . .
H142 H 0.0435 0.9719 0.7655 0.049 Uiso 1 1 calc R . . . .
C143 C 0.0364(5) 1.0512(3) 0.8178(2) 0.079(3) Uani 1 1 d . U . . .
H143 H 0.0273 1.0584 0.8476 0.094 Uiso 1 1 calc R . . . .
C144 C 0.0501(4) 1.0847(3) 0.7809(2) 0.0567(19) Uani 1 1 d . U . . .
H144 H 0.0512 1.1141 0.7859 0.068 Uiso 1 1 calc R . . . .
C154 C 0.3163(3) 0.2460(3) 0.8674(3) 0.069(2) Uani 1 1 d . U . . .
H15A H 0.2869 0.2539 0.8528 0.104 Uiso 1 1 calc GR . . . .
H15B H 0.3165 0.2178 0.8938 0.104 Uiso 1 1 calc GR . . . .
H15C H 0.3508 0.2362 0.8451 0.104 Uiso 1 1 calc GR . . . .
C155 C 0.3082(3) 0.2907(2) 0.8831(2) 0.0499(15) Uani 1 1 d . U . . .
C156 C 0.2646(3) 0.3372(2) 0.8764(2) 0.0547(17) Uani 1 1 d . U . . .
H156 H 0.2419 0.3406 0.8580 0.066 Uiso 1 1 calc R . . . .
C157 C 0.2524(3) 0.3789(2) 0.8952(2) 0.0469(14) Uani 1 1 d . U . . .
C158 C 0.2023(3) 0.4251(2) 0.8860(2) 0.0462(14) Uani 1 1 d . U . . .
C159 C 0.1985(4) 0.4725(3) 0.8928(3) 0.0613(18) Uani 1 1 d . U . . .
H159 H 0.2263 0.4737 0.9026 0.074 Uiso 1 1 calc R . . . .
C160 C 0.1545(3) 0.5152(3) 0.8849(2) 0.0533(15) Uani 1 1 d . U . . .
H160 H 0.1529 0.5463 0.8886 0.064 Uiso 1 1 calc R . . . .
C161 C 0.1182(4) 0.4716(3) 0.8658(3) 0.0584(17) Uani 1 1 d . U . . .
H161 H 0.0898 0.4707 0.8566 0.070 Uiso 1 1 calc R . . . .
C162 C 0.1617(4) 0.4271(3) 0.8718(3) 0.0652(19) Uani 1 1 d . U . . .
H162 H 0.1629 0.3972 0.8658 0.078 Uiso 1 1 calc R . . . .
C163 C -0.1783(3) 0.7624(3) 1.1159(3) 0.065(2) Uani 1 1 d . U . . .
H16A H -0.1932 0.7753 1.0883 0.097 Uiso 1 1 calc GR . . . .
H16B H -0.1989 0.7864 1.1369 0.097 Uiso 1 1 calc GR . . . .
H16C H -0.1808 0.7292 1.1313 0.097 Uiso 1 1 calc GR . . . .
C164 C -0.1207(3) 0.7568(3) 1.1025(2) 0.0470(14) Uani 1 1 d . U . . .
C165 C -0.1059(3) 0.7905(2) 1.0644(2) 0.0442(14) Uani 1 1 d . U . . .
H165 H -0.1313 0.8132 1.0461 0.053 Uiso 1 1 calc R . . . .
C166 C -0.0510(2) 0.7920(2) 1.05134(18) 0.0380(12) Uani 1 1 d . U . . .
C167 C -0.0408(3) 0.8320(2) 1.01140(19) 0.0389(12) Uani 1 1 d . U . . .
C168 C 0.0137(3) 0.8197(3) 0.9856(2) 0.0571(18) Uani 1 1 d . U . . .
H168 H 0.0415 0.7884 0.9944 0.069 Uiso 1 1 calc R . . . .
C169 C 0.0247(3) 0.8557(3) 0.9469(2) 0.0591(19) Uani 1 1 d . U . . .
H169 H 0.0606 0.8474 0.9289 0.071 Uiso 1 1 calc R . . . .
C170 C -0.0618(3) 0.9131(3) 0.9570(2) 0.0514(16) Uani 1 1 d . U . . .
H170 H -0.0878 0.9452 0.9470 0.062 Uiso 1 1 calc R . . . .
C171 C -0.0788(3) 0.8792(2) 0.9980(2) 0.0493(16) Uani 1 1 d . U . . .
H171 H -0.1151 0.8893 1.0151 0.059 Uiso 1 1 calc R . . . .
C172 C 0.0172(3) 0.7494(3) 1.2120(2) 0.0614(19) Uani 1 1 d . U . . .
H17A H 0.0502 0.7484 1.2170 0.092 Uiso 1 1 calc GR . . . .
H17B H 0.0004 0.7302 1.2394 0.092 Uiso 1 1 calc GR . . . .
H17C H -0.0080 0.7848 1.2062 0.092 Uiso 1 1 calc GR . . . .
C173 C 0.0306(3) 0.7268(2) 1.1726(2) 0.0466(14) Uani 1 1 d . U . . .
C174 C 0.0837(3) 0.7096(3) 1.1464(2) 0.0547(16) Uani 1 1 d . U . . .
H174 H 0.1106 0.7143 1.1545 0.066 Uiso 1 1 calc R . . . .
C175 C 0.0995(3) 0.6857(2) 1.10859(19) 0.0403(12) Uani 1 1 d . U . . .
C176 C 0.1569(3) 0.6721(2) 1.0799(2) 0.0484(14) Uani 1 1 d . U . . .
C177 C 0.1653(3) 0.6503(3) 1.0425(2) 0.0584(18) Uani 1 1 d . U . . .
H177 H 0.1379 0.6451 1.0359 0.070 Uiso 1 1 calc R . . . .
C178 C 0.2198(3) 0.6369(3) 1.0157(2) 0.0549(17) Uani 1 1 d . U . . .
H178 H 0.2285 0.6211 0.9906 0.066 Uiso 1 1 calc R . . . .
C179 C 0.2473(3) 0.6649(3) 1.0609(2) 0.0484(14) Uani 1 1 d . U . . .
H179 H 0.2749 0.6701 1.0674 0.058 Uiso 1 1 calc R . . . .
C180 C 0.1974(3) 0.6779(2) 1.0891(2) 0.0486(14) Uani 1 1 d . U . . .
H180 H 0.1908 0.6911 1.1154 0.058 Uiso 1 1 calc R . . . .
C183 C 0.5583(6) 0.7734(5) 0.4586(5) 0.046(3) Uani 0.600(3) 1 d . U P A 1
H183 H 0.5821 0.7673 0.4771 0.055 Uiso 0.600(3) 1 calc R . P A 1
C184 C 0.5039(6) 0.7966(6) 0.4751(5) 0.043(3) Uani 0.600(3) 1 d . U P A 1
C185 C 0.4840(3) 0.8162(3) 0.5230(2) 0.049(2) Uani 0.600(3) 1 d . U P A 1
C186 C 0.4295(3) 0.8294(3) 0.5440(2) 0.048(2) Uani 0.600(3) 1 d G U P A 1
H186 H 0.4060 0.8252 0.5310 0.058 Uiso 0.600(3) 1 calc R . P A 1
C187 C 0.4093(2) 0.8488(3) 0.5842(2) 0.048(2) Uani 0.600(3) 1 d G U P A 1
H187 H 0.3720 0.8578 0.5986 0.058 Uiso 0.600(3) 1 calc R . P A 1
N21 N 0.4436(3) 0.8550(3) 0.6033(2) 0.053(2) Uani 0.600(3) 1 d G U P A 1
C188 C 0.4981(3) 0.8418(3) 0.5822(3) 0.062(3) Uani 0.600(3) 1 d G U P A 1
H188 H 0.5215 0.8460 0.5953 0.074 Uiso 0.600(3) 1 calc R . P A 1
C189 C 0.5183(2) 0.8224(4) 0.5421(3) 0.055(2) Uani 0.600(3) 1 d G U P A 1
H189 H 0.5555 0.8134 0.5277 0.065 Uiso 0.600(3) 1 calc R . P A 1
C190 C 0.2035(6) 1.1651(6) 0.4575(4) 0.053(4) Uani 0.600(3) 1 d . U P A 1
H19D H 0.2416 1.1610 0.4474 0.080 Uiso 0.600(3) 1 calc GR . P A 1
H19E H 0.1806 1.2012 0.4513 0.080 Uiso 0.600(3) 1 calc GR . P A 1
H19F H 0.1965 1.1466 0.4408 0.080 Uiso 0.600(3) 1 calc GR . P A 1
C191 C 0.1904(6) 1.1430(4) 0.5109(4) 0.035(2) Uani 0.600(3) 1 d . U P A 1
C192 C 0.2312(6) 1.0998(5) 0.5300(4) 0.052(3) Uani 0.600(3) 1 d . U P A 1
H192 H 0.2653 1.0857 0.5104 0.063 Uiso 0.600(3) 1 calc R . P A 1
C193 C 0.2221(6) 1.0765(6) 0.5788(5) 0.049(2) Uani 0.600(3) 1 d . U P A 1
C194 C 0.2699(3) 1.0338(3) 0.5964(2) 0.052(2) Uani 0.600(3) 1 d . U P A 1
C195 C 0.2564(2) 1.0053(3) 0.6395(2) 0.062(3) Uani 0.600(3) 1 d G U P A 1
H195 H 0.2198 1.0146 0.6561 0.074 Uiso 0.600(3) 1 calc R . P A 1
C196 C 0.2963(3) 0.9631(3) 0.6584(2) 0.053(2) Uani 0.600(3) 1 d G U P A 1
H196 H 0.2870 0.9436 0.6878 0.064 Uiso 0.600(3) 1 calc R . P A 1
N22 N 0.3497(3) 0.9495(3) 0.6342(2) 0.058(2) Uani 0.600(3) 1 d G U P A 1
C197 C 0.3633(2) 0.9781(3) 0.5911(2) 0.062(3) Uani 0.600(3) 1 d G U P A 1
H197 H 0.3998 0.9688 0.5745 0.075 Uiso 0.600(3) 1 calc R . P A 1
C198 C 0.3234(3) 1.0202(3) 0.5722(2) 0.056(2) Uani 0.600(3) 1 d G U P A 1
H198 H 0.3326 1.0397 0.5428 0.067 Uiso 0.600(3) 1 calc R . P A 1
C210 C -0.2059(3) 0.8117(3) 0.8543(2) 0.081(3) Uani 1 1 d D U . . .
H210 H -0.2077 0.7909 0.8842 0.098 Uiso 1 1 calc R . . . .
C211 C -0.1579(3) 0.7956(3) 0.8196(2) 0.0540(16) Uani 1 1 d D U . . .
C212 C -0.1137(3) 0.7475(3) 0.8312(2) 0.0500(15) Uani 1 1 d . U . . .
C213 C -0.0636(3) 0.7370(3) 0.7991(2) 0.0500(15) Uani 1 1 d . U . . .
H213 H -0.0585 0.7605 0.7712 0.060 Uiso 1 1 calc R . . . .
C214 C -0.0224(3) 0.6916(3) 0.8098(2) 0.0473(15) Uani 1 1 d . U . . .
H214 H 0.0108 0.6847 0.7875 0.057 Uiso 1 1 calc R . . . .
C215 C -0.0699(3) 0.6641(3) 0.8778(2) 0.066(2) Uani 1 1 d . U . . .
H215 H -0.0723 0.6389 0.9048 0.079 Uiso 1 1 calc R . . . .
C216 C -0.1173(3) 0.7101(3) 0.8713(3) 0.065(2) Uani 1 1 d . U . . .
H216 H -0.1502 0.7148 0.8938 0.078 Uiso 1 1 calc R . . . .
C301 C 0.1702(6) 1.1022(4) 0.7887(5) 0.118(4) Uani 1 1 d . U . . .
H30A H 0.2024 1.1114 0.7772 0.142 Uiso 1 1 calc R . . . .
H30B H 0.1688 1.0868 0.7654 0.142 Uiso 1 1 calc R . . . .
C302 C 0.1738(7) 1.0635(5) 0.8354(5) 0.144(5) Uani 1 1 d D U . . .
H30C H 0.1630 1.0357 0.8365 0.173 Uiso 1 1 calc R . . . .
H30D H 0.2107 1.0487 0.8410 0.173 Uiso 1 1 calc R . . . .
C303 C 0.1342(7) 1.0967(6) 0.8692(5) 0.156(6) Uani 1 1 d D U . . .
H30E H 0.1521 1.0969 0.8915 0.187 Uiso 1 1 calc R . . . .
H30F H 0.1043 1.0847 0.8862 0.187 Uiso 1 1 calc R . . . .
C304 C 0.1122(7) 1.1528(5) 0.8374(4) 0.127(5) Uani 1 1 d . U . . .
H30G H 0.0728 1.1700 0.8485 0.153 Uiso 1 1 calc R . . . .
H30H H 0.1306 1.1739 0.8385 0.153 Uiso 1 1 calc R . . . .
C305 C 0.3969(5) 0.2709(3) 0.7136(3) 0.086(3) Uani 1 1 d D U . . .
H30I H 0.3821 0.2506 0.7058 0.104 Uiso 1 1 calc R . . . .
H30J H 0.4368 0.2544 0.7069 0.104 Uiso 1 1 calc R . . . .
O402 O 0.3770(3) 0.2750(3) 0.7586(2) 0.103(2) Uani 1 1 d . U . . .
C308 C 0.3880(5) 0.3189(4) 0.7636(3) 0.097(3) Uani 1 1 d D U . . .
H30K H 0.3626 0.3342 0.7903 0.117 Uiso 1 1 calc R . . . .
H30L H 0.4256 0.3079 0.7664 0.117 Uiso 1 1 calc R . . . .
C307 C 0.3782(6) 0.3542(4) 0.7190(3) 0.107(4) Uani 1 1 d D U . . .
H30M H 0.4065 0.3687 0.7052 0.128 Uiso 1 1 calc R . . . .
H30N H 0.3427 0.3824 0.7240 0.128 Uiso 1 1 calc R . . . .
C309 C 0.2365(6) 0.3659(6) 0.7632(4) 0.132(4) Uani 1 1 d D U . . .
H30Q H 0.2550 0.3446 0.7394 0.158 Uiso 1 1 calc R . . . .
H30R H 0.2631 0.3675 0.7763 0.158 Uiso 1 1 calc R . . . .
C310 C 0.1971(6) 0.4171(6) 0.7469(7) 0.174(6) Uani 1 1 d D U . . .
H31A H 0.2099 0.4276 0.7133 0.209 Uiso 1 1 calc R . . . .
H31B H 0.1963 0.4420 0.7622 0.209 Uiso 1 1 calc R . . . .
C311 C 0.1407(6) 0.4193(6) 0.7559(6) 0.151(6) Uani 1 1 d D U . . .
H31C H 0.1134 0.4498 0.7681 0.181 Uiso 1 1 calc R . . . .
H31D H 0.1324 0.4179 0.7280 0.181 Uiso 1 1 calc R . . . .
C312 C 0.1454(5) 0.3728(4) 0.7905(4) 0.096(3) Uani 1 1 d . U . . .
H31E H 0.1184 0.3810 0.8193 0.115 Uiso 1 1 calc R . . . .
H31F H 0.1379 0.3493 0.7796 0.115 Uiso 1 1 calc R . . . .
C313 C 0.0235(8) 0.8628(5) 1.0864(5) 0.134(4) Uani 1 1 d . U . . .
H31G H 0.0160 0.8997 1.0771 0.160 Uiso 1 1 calc R . . . .
H31H H -0.0074 0.8573 1.0836 0.160 Uiso 1 1 calc R . . . .
C314 C 0.0749(7) 0.8341(5) 1.0548(5) 0.135(4) Uani 1 1 d D U . . .
H31I H 0.0774 0.7995 1.0562 0.162 Uiso 1 1 calc R . . . .
H31J H 0.0776 0.8528 1.0224 0.162 Uiso 1 1 calc R . . . .
C315 C 0.1153(6) 0.8323(5) 1.0746(5) 0.146(4) Uani 1 1 d D U . . .
H31K H 0.1285 0.8603 1.0582 0.176 Uiso 1 1 calc R . . . .
H31L H 0.1463 0.7993 1.0746 0.176 Uiso 1 1 calc R . . . .
C316 C 0.0832(7) 0.8391(5) 1.1233(4) 0.132(4) Uani 1 1 d D U . . .
H31M H 0.0995 0.8084 1.1455 0.158 Uiso 1 1 calc R . . . .
H31N H 0.0850 0.8685 1.1301 0.158 Uiso 1 1 calc R . . . .
Co3 Co 0.44614(4) 0.51575(4) 0.64656(3) 0.0507(2) Uani 1 1 d . U . . .
Co4 Co 0.04463(4) 0.58641(3) 0.85988(3) 0.0445(2) Uani 1 1 d . U . . .
Co5 Co 0.34052(4) 0.62183(3) 0.97816(3) 0.0506(2) Uani 1 1 d . U . . .
Co6 Co 0.11888(4) 0.84828(3) 0.54375(3) 0.0464(2) Uani 1 1 d . U . . .
Cr1 Cr -0.19479(5) 0.88877(5) 0.75464(4) 0.0513(3) Uani 1 1 d . U . . .
Cr2 Cr 0.11192(5) 1.13340(4) 0.59395(3) 0.0486(3) Uani 1 1 d . U . . .
Cr3 Cr 0.15666(5) 0.52632(4) 0.57237(3) 0.0502(3) Uani 1 1 d . U . . .
Cr4 Cr 0.47180(4) 0.77548(4) 0.41072(3) 0.0461(3) Uani 1 1 d . U . . .
Cr5 Cr 0.65255(5) 0.58415(4) 0.76552(3) 0.0461(3) Uani 1 1 d . U . . .
Cr6 Cr 0.35175(5) 0.33643(4) 0.92627(4) 0.0534(3) Uani 1 1 d . U . . .
N1 N -0.0466(2) 0.95771(19) 0.84233(17) 0.0448(11) Uani 1 1 d . U . . .
N2 N 0.0381(2) 0.8543(2) 0.58508(18) 0.0445(11) Uani 1 1 d . U . . .
N3 N 0.0533(3) 0.5740(2) 0.79186(18) 0.0541(14) Uani 1 1 d . U . . .
N4 N 0.1340(2) 0.7731(2) 0.53522(18) 0.0453(12) Uani 1 1 d . U . . .
N5 N 0.38316(17) 0.50218(15) 0.62958(16) 0.0493(13) Uani 1 1 d . U . . .
C44 C 0.3338(2) 0.54154(12) 0.6251(2) 0.092(3) Uani 1 1 d G U . . .
H44 H 0.3272 0.5745 0.6284 0.110 Uiso 1 1 calc R . . . .
C45 C 0.29419(17) 0.53264(15) 0.6157(2) 0.077(2) Uani 1 1 d G U . . .
H45 H 0.2605 0.5595 0.6127 0.093 Uiso 1 1 calc R . . . .
C41 C 0.30391(16) 0.48439(17) 0.61086(17) 0.0525(15) Uani 1 1 d DG U . . .
C42 C 0.35326(18) 0.44503(13) 0.61535(19) 0.0541(16) Uani 1 1 d G U . . .
H42 H 0.3599 0.4121 0.6120 0.065 Uiso 1 1 calc R . . . .
C43 C 0.39289(15) 0.45393(13) 0.62471(19) 0.068(2) Uani 1 1 d G U . . .
H43 H 0.4266 0.4270 0.6278 0.081 Uiso 1 1 calc R . . . .
N6 N 0.4552(3) 0.5667(2) 0.58185(18) 0.0538(14) Uani 1 1 d . U . . .
N7 N 0.4414(3) 0.4616(2) 0.71136(18) 0.0520(13) Uani 1 1 d . U . . .
N8 N 0.3361(3) 0.54859(19) 0.98244(18) 0.0521(14) Uani 1 1 d . U . . .
N9 N 0.4231(3) 0.5984(2) 0.9343(2) 0.0623(16) Uani 1 1 d . U . . .
N10 N 0.5064(3) 0.5278(2) 0.66300(16) 0.0533(14) Uani 1 1 d . U . . .
N12 N 0.3442(2) 0.6941(2) 0.9762(2) 0.0515(13) Uani 1 1 d . U . . .
N13 N 0.0710(2) 0.9528(2) 0.90587(16) 0.0450(12) Uani 1 1 d . U . . .
N14 N 0.1021(3) 0.9243(2) 0.5514(2) 0.0567(14) Uani 1 1 d . U . . .
N15 N 0.1967(2) 0.8440(2) 0.50221(19) 0.0473(12) Uani 1 1 d . U . . .
N16 N 0.0351(2) 1.0066(2) 0.81413(18) 0.0466(12) Uani 1 1 d . U . . .
N18 N 0.1127(3) 0.5159(2) 0.87191(17) 0.0505(13) Uani 1 1 d . U . . .
N19 N -0.0121(2) 0.90070(19) 0.93378(17) 0.0416(11) Uani 1 1 d . U . . .
N20 N 0.2591(2) 0.64463(19) 1.02328(18) 0.0454(12) Uani 1 1 d . U . . .
N24 N -0.0243(2) 0.6564(2) 0.84782(17) 0.0490(12) Uani 1 1 d . U . . .
O1 O -0.2379(2) 0.9615(2) 0.73076(16) 0.0571(12) Uani 1 1 d . U . . .
O2 O -0.16155(18) 0.91173(17) 0.78535(15) 0.0476(10) Uani 1 1 d . U . . .
O3 O -0.13409(18) 0.88852(17) 0.70063(15) 0.0477(10) Uani 1 1 d . U . . .
O4 O -0.2276(2) 0.8673(2) 0.72215(17) 0.0577(12) Uani 1 1 d . U . . .
O5 O 0.1279(2) 0.53151(18) 0.63699(15) 0.0512(11) Uani 1 1 d . U . . .
O6 O 0.0875(2) 0.53543(17) 0.56544(15) 0.0565(11) Uani 1 1 d . U . . .
O7 O 0.1379(2) 0.59967(17) 0.55832(15) 0.0504(11) Uani 1 1 d . U . . .
O8 O 0.1849(2) 0.52370(19) 0.50694(16) 0.0557(12) Uani 1 1 d . U . . .
O9 O 0.2265(2) 0.51728(17) 0.57874(15) 0.0538(11) Uani 1 1 d . U . . .
O10 O 0.1762(2) 0.45130(18) 0.58831(15) 0.0499(10) Uani 1 1 d . U . . .
O11 O 0.4805(2) 0.71068(17) 0.45739(14) 0.0497(11) Uani 1 1 d . U . . .
O12 O 0.4744(2) 0.74405(17) 0.36295(14) 0.0517(11) Uani 1 1 d . U . . .
O13 O 0.4264(2) 0.28991(18) 0.93170(16) 0.0600(12) Uani 1 1 d . U . . .
O14 O 0.3790(2) 0.36514(16) 0.86254(15) 0.0543(12) Uani 1 1 d . U . . .
O15 O 0.3556(2) 0.39007(16) 0.94619(14) 0.0529(12) Uani 1 1 d . U . . .
O16 O 0.3235(2) 0.30946(17) 0.99103(15) 0.0558(12) Uani 1 1 d . U . . .
O17 O 0.6894(2) 0.5143(2) 0.79246(16) 0.0632(13) Uani 1 1 d . U . . .
O18 O 0.58985(19) 0.59271(16) 0.81769(14) 0.0477(10) Uani 1 1 d . U . . .
O19 O 0.7144(2) 0.5759(2) 0.71159(16) 0.0574(12) Uani 1 1 d . U . . .
O20 O 0.6164(2) 0.5618(2) 0.73718(15) 0.0595(13) Uani 1 1 d . U . . .
O21 O 0.6851(9) 0.6125(6) 0.7945(7) 0.044(3) Uani 0.600(3) 1 d . U P A 1
O22 O 0.6136(19) 0.6540(13) 0.7388(10) 0.047(3) Uani 0.600(3) 1 d . U P A 1
O23 O 0.3659(2) 0.9312(2) 0.96373(17) 0.0585(12) Uani 1 1 d . U . . .
O24 O 0.3085(2) 0.87572(18) 0.96447(18) 0.0544(11) Uani 1 1 d . U . . .
O25 O 0.2618(2) 0.9542(2) 1.01257(18) 0.0640(13) Uani 1 1 d . U . . .
O26 O 0.2299(2) 0.96251(18) 0.93458(16) 0.0520(11) Uani 1 1 d . U . . .
O27 O 0.0402(2) 1.17664(18) 0.58188(15) 0.0543(11) Uani 1 1 d . U . . .
O28 O 0.1130(2) 1.07792(18) 0.57228(14) 0.0501(11) Uani 1 1 d . U . . .
O29 O 0.4615(2) 0.83956(19) 0.36522(16) 0.0546(11) Uani 1 1 d . U . . .
O30 O 0.39352(18) 0.79302(16) 0.43090(15) 0.0481(10) Uani 1 1 d . U . . .
O31 O 0.1112(2) 1.18819(18) 0.61760(15) 0.0583(13) Uani 1 1 d . U . . .
O32 O 0.0818(2) 1.10308(17) 0.65527(14) 0.0527(12) Uani 1 1 d . U . . .
O35 O 0.3440(2) 0.28388(17) 0.90562(17) 0.0598(12) Uani 1 1 d . U . . .
O36 O 0.2788(2) 0.38172(17) 0.91909(15) 0.0546(11) Uani 1 1 d . U . . .
O39 O -0.0097(2) 0.72435(19) 1.16483(14) 0.0522(11) Uani 1 1 d . U . . .
O40 O 0.0677(2) 0.67453(17) 1.09618(14) 0.0483(10) Uani 1 1 d . U . . .
O41 O 0.5493(2) 0.75742(19) 0.39331(15) 0.0537(11) Uani 1 1 d . U . . .
O42 O 0.4635(6) 0.8087(6) 0.4575(6) 0.041(3) Uani 0.600(3) 1 d . U P A 1
O43 O 0.1410(5) 1.1649(5) 0.5318(5) 0.038(2) Uani 0.600(3) 1 d . U P A 1
O44 O 0.1810(8) 1.0955(7) 0.6079(7) 0.050(3) Uani 0.600(3) 1 d . U P A 1
O47 O -0.2534(2) 0.8890(2) 0.80906(17) 0.0612(12) Uani 1 1 d . U . . .
O48 O -0.15178(18) 0.81870(17) 0.77858(14) 0.0459(10) Uani 1 1 d . U . . .
O301 O 0.1226(4) 1.1462(3) 0.7959(3) 0.104(2) Uani 1 1 d . U . . .
C306 C 0.3793(6) 0.3242(3) 0.6867(3) 0.106(4) Uani 1 1 d D U . . .
H30O H 0.3432 0.3354 0.6806 0.127 Uiso 1 1 calc R . . . .
H30P H 0.4055 0.3278 0.6571 0.127 Uiso 1 1 calc R . . . .
O303 O 0.1937(3) 0.3509(3) 0.7988(2) 0.096(2) Uani 1 1 d . U . . .
O304 O 0.0286(6) 0.8471(4) 1.1286(3) 0.138(3) Uani 1 1 d . U . . .
O37 O -0.0910(2) 0.72250(17) 1.12996(14) 0.0490(10) Uani 1 1 d . U . . .
O38 O -0.01311(18) 0.76193(16) 1.07173(13) 0.0403(9) Uani 1 1 d . U . . .
Co1 Co 0.01306(4) 0.95380(3) 0.87330(3) 0.0427(2) Uani 1 1 d D U . . .
Cl1 Cl -0.05363(8) 1.02597(6) 0.90748(5) 0.0512(4) Uani 1 1 d D U . . .
Cl2 Cl 0.08126(7) 0.88253(6) 0.83672(5) 0.0502(4) Uani 1 1 d D U . . .
Cl5 Cl 0.37577(8) 0.58456(7) 0.68544(6) 0.0539(4) Uani 1 1 d . U . . .
Cl6 Cl 0.51786(8) 0.44762(7) 0.60940(5) 0.0540(4) Uani 1 1 d . U . . .
Cl7 Cl -0.01663(9) 0.54043(8) 0.89231(6) 0.0626(5) Uani 1 1 d . U . . .
Cl8 Cl 0.10487(7) 0.63517(6) 0.82691(5) 0.0440(3) Uani 1 1 d . U . . .
Cl9 Cl 0.30084(9) 0.65956(6) 0.90983(6) 0.0595(5) Uani 1 1 d . U . . .
Cl10 Cl 0.38009(8) 0.58682(7) 1.04505(6) 0.0612(5) Uani 1 1 d . U . . .
Cl11 Cl 0.08386(7) 0.88538(6) 0.47389(6) 0.0522(4) Uani 1 1 d . U . . .
Cl12 Cl 0.15497(7) 0.80970(7) 0.61396(6) 0.0521(4) Uani 1 1 d . U . . .
C208 C -0.2956(5) 0.8704(5) 0.8891(4) 0.117(4) Uani 1 1 d . U . . .
H20A H -0.2933 0.8393 0.9126 0.175 Uiso 1 1 calc GR . . . .
H20B H -0.3309 0.8855 0.8810 0.175 Uiso 1 1 calc GR . . . .
H20C H -0.2912 0.8946 0.9012 0.175 Uiso 1 1 calc GR . . . .
C209 C -0.2509(3) 0.8573(4) 0.8460(3) 0.085(3) Uani 1 1 d D U . . .
Co2 Co 0.41201(7) 0.88576(6) 0.66548(5) 0.0478(6) Uani 0.600(3) 1 d D U P A 1
Cl3 Cl 0.47174(13) 0.93314(12) 0.63535(11) 0.0577(9) Uani 0.600(3) 1 d D U P A
1
Cl4 Cl 0.35168(12) 0.83669(11) 0.69680(10) 0.0520(8) Uani 0.600(3) 1 d D U P A
1
Cr7 Cr -0.01023(5) 0.69785(4) 1.11458(3) 0.0423(3) Uani 1 1 d D U . . .
O33 O -0.0052(2) 0.63262(17) 1.15681(14) 0.0531(12) Uani 1 1 d D U . . .
O34 O -0.00776(19) 0.67178(16) 1.06349(13) 0.0454(10) Uani 1 1 d D U . . .
C145 C 0.0130(4) 0.5447(3) 1.1845(2) 0.064(2) Uani 1 1 d D U . . .
H14A H 0.0190 0.5153 1.1728 0.096 Uiso 1 1 calc GR . . . .
H14B H -0.0199 0.5514 1.2089 0.096 Uiso 1 1 calc GR . . . .
H14C H 0.0438 0.5375 1.1968 0.096 Uiso 1 1 calc GR . . . .
C146 C 0.0068(3) 0.5903(3) 1.1460(2) 0.0548(17) Uani 1 1 d D U . . .
C147 C 0.0134(3) 0.5852(3) 1.1017(2) 0.0554(18) Uani 1 1 d D U . . .
H147 H 0.0229 0.5518 1.0976 0.066 Uiso 1 1 calc R . . . .
C148 C 0.0078(3) 0.6227(2) 1.0629(2) 0.0452(14) Uani 1 1 d D U . . .
C149 C 0.0154(3) 0.6133(2) 1.0168(2) 0.0437(14) Uani 1 1 d D U . . .
C150 C 0.0196(3) 0.6510(2) 0.9781(2) 0.0462(15) Uani 1 1 d D U . . .
H150 H 0.0159 0.6830 0.9814 0.055 Uiso 1 1 calc R . . . .
C151 C 0.0290(3) 0.6421(2) 0.9345(2) 0.0480(15) Uani 1 1 d D U . . .
H151 H 0.0321 0.6682 0.9084 0.058 Uiso 1 1 calc R . . . .
N17 N 0.0338(2) 0.59739(18) 0.92822(16) 0.0415(11) Uani 1 1 d D U . . .
C152 C 0.0339(3) 0.5583(2) 0.9656(2) 0.0513(16) Uani 1 1 d D U . . .
H152 H 0.0422 0.5252 0.9614 0.062 Uiso 1 1 calc R . . . .
C153 C 0.0219(3) 0.5673(2) 1.0095(2) 0.0550(18) Uani 1 1 d D U . . .
H153 H 0.0181 0.5412 1.0354 0.066 Uiso 1 1 calc R . . . .
Cr8 Cr 0.29767(5) 0.94776(4) 0.94883(4) 0.0522(3) Uani 1 1 d D U . . .
O45 O 0.28763(16) 1.01991(18) 0.93229(18) 0.0648(13) Uani 1 1 d D U . . .
O46 O 0.32963(16) 0.94230(18) 0.88576(16) 0.0561(11) Uani 1 1 d D U . . .
C199 C 0.2686(3) 1.1038(3) 0.8888(3) 0.092(3) Uani 1 1 d D U . . .
H19G H 0.2841 1.1198 0.8583 0.137 Uiso 1 1 calc GR . . . .
H19H H 0.2794 1.1101 0.9125 0.137 Uiso 1 1 calc GR . . . .
H19I H 0.2291 1.1183 0.8938 0.137 Uiso 1 1 calc GR . . . .
C200 C 0.2887(2) 1.0478(3) 0.8914(3) 0.073(2) Uani 1 1 d D U . . .
C201 C 0.3071(3) 1.0286(6) 0.8515(6) 0.079(2) Uani 0.89(4) 1 d D U P A 1
H201 H 0.3062 1.0523 0.8231 0.095 Uiso 0.89(4) 1 calc R . P A 1
C202 C 0.3262(2) 0.9786(6) 0.8499(5) 0.063(3) Uani 0.600(3) 1 d D U P A 1
C203 C 0.3456(2) 0.9588(4) 0.8070(3) 0.056(2) Uani 0.600(3) 1 d D U P A 1
C204 C 0.3469(3) 0.9881(5) 0.7639(4) 0.061(3) Uani 0.600(3) 1 d D U P A 1
H204 H 0.3345 1.0239 0.7605 0.073 Uiso 0.600(3) 1 calc R . P A 1
C205 C 0.3655(3) 0.9675(4) 0.7250(4) 0.059(3) Uani 0.600(3) 1 d D U P A 1
H205 H 0.3654 0.9898 0.6958 0.071 Uiso 0.600(3) 1 calc R . P A 1
N23 N 0.3832(3) 0.9185(3) 0.7265(3) 0.0495(19) Uani 0.600(3) 1 d D U P A 1
C206 C 0.3829(3) 0.8876(5) 0.7687(4) 0.071(3) Uani 0.600(3) 1 d D U P A 1
H206 H 0.3954 0.8519 0.7711 0.085 Uiso 0.600(3) 1 calc R . P A 1
C207 C 0.3642(3) 0.9076(4) 0.8086(4) 0.067(3) Uani 0.600(3) 1 d D U P A 1
H207 H 0.3644 0.8850 0.8377 0.081 Uiso 0.600(3) 1 calc R . P A 1
Cl3A Cl 0.5017(2) 0.95018(18) 0.62163(16) 0.0607(13) Uani 0.400(3) 1 d . U P A
2
Co2A Co 0.44164(11) 0.90460(9) 0.65118(8) 0.0501(9) Uani 0.400(3) 1 d . U P A 2
Cl4A Cl 0.38281(18) 0.85732(16) 0.68189(13) 0.0500(11) Uani 0.400(3) 1 d . U P
A 2
C98A C 0.5430(7) 0.8360(6) 0.6987(5) 0.045(3) Uani 0.400(3) 1 d . U P A 2
H98A H 0.5480 0.8663 0.6958 0.054 Uiso 0.400(3) 1 calc R . P A 2
C99A C 0.5699(6) 0.7964(6) 0.7214(5) 0.042(3) Uani 0.400(3) 1 d . U P A 2
H99A H 0.5877 0.7997 0.7407 0.050 Uiso 0.400(3) 1 calc R . P A 2
C95A C 0.5766(9) 0.7464(7) 0.7211(7) 0.051(4) Uani 0.400(3) 1 d . U P A 2
C96A C 0.5520(9) 0.7449(7) 0.6909(8) 0.063(5) Uani 0.400(3) 1 d . U P A 2
H96A H 0.5619 0.7132 0.6829 0.076 Uiso 0.400(3) 1 calc R . P A 2
C97A C 0.5143(8) 0.7863(6) 0.6717(6) 0.052(4) Uani 0.400(3) 1 d . U P A 2
H97A H 0.4937 0.7827 0.6552 0.062 Uiso 0.400(3) 1 calc R . P A 2
N11A N 0.5050(6) 0.8388(5) 0.6767(5) 0.048(3) Uani 0.400(3) 1 d . U P A 2
C94A C 0.6173(12) 0.6989(10) 0.7393(9) 0.056(7) Uani 0.400(3) 1 d . U P A 2
O22A O 0.617(3) 0.6554(19) 0.7324(16) 0.047(3) Uani 0.400(3) 1 d . U P A 2
C93A C 0.6409(12) 0.6969(12) 0.7779(10) 0.056(8) Uani 0.400(3) 1 d . U P A 2
H93A H 0.6382 0.7279 0.7828 0.067 Uiso 0.400(3) 1 calc R . P A 2
C92A C 0.6684(18) 0.6474(13) 0.8086(13) 0.056(7) Uani 0.400(3) 1 d . U P A 2
O21A O 0.6819(14) 0.6029(10) 0.7976(12) 0.052(4) Uani 0.400(3) 1 d . U P A 2
C91A C 0.7007(16) 0.6641(13) 0.8249(11) 0.083(11) Uani 0.400(3) 1 d . U P A 2
H91D H 0.6788 0.6980 0.8323 0.125 Uiso 0.400(3) 1 calc GR . P A 2
H91E H 0.7327 0.6654 0.8007 0.125 Uiso 0.400(3) 1 calc GR . P A 2
H91F H 0.7120 0.6400 0.8526 0.125 Uiso 0.400(3) 1 calc GR . P A 2
N23A N 0.4202(7) 0.9273(5) 0.7173(5) 0.049(3) Uani 0.400(3) 1 d . U P A 2
C1A C 0.4168(9) 0.8935(7) 0.7584(6) 0.061(5) Uani 0.400(3) 1 d . U P A 2
H1AA H 0.4291 0.8585 0.7576 0.073 Uiso 0.400(3) 1 calc R . P A 2
C1B C 0.3988(6) 0.9061(7) 0.7961(6) 0.045(3) Uani 0.400(3) 1 d . U P A 2
H1BA H 0.4017 0.8798 0.8228 0.054 Uiso 0.400(3) 1 calc R . P A 2
C1C C 0.3694(8) 0.9664(7) 0.8038(6) 0.056(2) Uani 0.400(3) 1 d . U P A 2
C1D C 0.3835(7) 0.9918(6) 0.7593(5) 0.045(3) Uani 0.400(3) 1 d . U P A 2
H1D H 0.3759 1.0268 0.7568 0.054 Uiso 0.400(3) 1 calc R . P A 2
C1E C 0.4052(7) 0.9761(6) 0.7206(6) 0.048(4) Uani 0.400(3) 1 d . U P A 2
H1E H 0.4108 1.0000 0.6932 0.058 Uiso 0.400(3) 1 calc R . P A 2
C1F C 0.3386(14) 0.9775(12) 0.8447(10) 0.081(7) Uani 0.400(3) 1 d . U P A 2
N21A N 0.4641(6) 0.8807(5) 0.5860(4) 0.047(3) Uani 0.400(3) 1 d . U P A 2
C1J C 0.5138(7) 0.8617(5) 0.5617(5) 0.044(3) Uani 0.400(3) 1 d . U P A 2
H1J H 0.5411 0.8616 0.5731 0.053 Uiso 0.400(3) 1 calc R . P A 2
C1K C 0.4293(8) 0.8767(7) 0.5657(6) 0.054(3) Uani 0.400(3) 1 d . U P A 2
H1K H 0.3919 0.8923 0.5782 0.064 Uiso 0.400(3) 1 calc R . P A 2
C1L C 0.4417(7) 0.8546(7) 0.5321(5) 0.048(3) Uani 0.400(3) 1 d . U P A 2
H1L H 0.4137 0.8523 0.5235 0.058 Uiso 0.400(3) 1 calc R . P A 2
C1M C 0.5311(8) 0.8428(6) 0.5241(6) 0.049(3) Uani 0.400(3) 1 d . U P A 2
H1M H 0.5675 0.8347 0.5074 0.059 Uiso 0.400(3) 1 calc R . P A 2
C1N C 0.4918(8) 0.8348(7) 0.5092(6) 0.050(4) Uani 0.400(3) 1 d . U P A 2
C1O C 0.5102(9) 0.8116(9) 0.4706(8) 0.052(5) Uani 0.400(3) 1 d . U P A 2
O42A O 0.4753(10) 0.8057(12) 0.4586(10) 0.054(4) Uani 0.400(3) 1 d . U P A 2
C1P C 0.5649(10) 0.7897(10) 0.4469(8) 0.062(5) Uani 0.400(3) 1 d . U P A 2
H1P H 0.5916 0.7973 0.4521 0.075 Uiso 0.400(3) 1 calc R . P A 2
C182 C 0.5801(3) 0.7586(3) 0.4171(3) 0.0667(19) Uani 1 1 d D U . . .
C181 C 0.6377(3) 0.7366(6) 0.3951(4) 0.107(4) Uani 1 1 d D U . . .
H18A H 0.6447 0.7060 0.3847 0.160 Uiso 1 1 calc GR . . . .
H18B H 0.6596 0.7278 0.4173 0.160 Uiso 1 1 calc GR . . . .
H18C H 0.6469 0.7616 0.3685 0.160 Uiso 1 1 calc GR . . . .
N22A N 0.3758(7) 0.9715(5) 0.6274(5) 0.054(3) Uani 0.400(3) 1 d . U P A 2
C1S C 0.3220(8) 0.9859(6) 0.6538(6) 0.053(4) Uani 0.400(3) 1 d . U P A 2
H1S H 0.3159 0.9685 0.6849 0.064 Uiso 0.400(3) 1 calc R . P A 2
C1T C 0.2806(9) 1.0212(7) 0.6386(6) 0.056(4) Uani 0.400(3) 1 d . U P A 2
H1T H 0.2456 1.0304 0.6581 0.068 Uiso 0.400(3) 1 calc R . P A 2
C1U C 0.3870(9) 0.9944(7) 0.5856(7) 0.059(4) Uani 0.400(3) 1 d . U P A 2
H1U H 0.4226 0.9844 0.5671 0.071 Uiso 0.400(3) 1 calc R . P A 2
C1V C 0.3397(9) 1.0386(7) 0.5675(6) 0.057(4) Uani 0.400(3) 1 d . U P A 2
H1V H 0.3471 1.0608 0.5393 0.068 Uiso 0.400(3) 1 calc R . P A 2
C1W C 0.2900(8) 1.0470(6) 0.5889(6) 0.046(3) Uani 0.400(3) 1 d . U P A 2
C1X C 0.2366(9) 1.0831(9) 0.5758(8) 0.049(2) Uani 0.400(3) 1 d . U P A 2
O44A O 0.1868(11) 1.0875(8) 0.6036(8) 0.034(3) Uani 0.400(3) 1 d . U P A 2
C1Y C 0.2458(12) 1.1157(13) 0.5306(10) 0.113(13) Uani 0.400(3) 1 d . U P A 2
H1Y H 0.2815 1.1108 0.5130 0.136 Uiso 0.400(3) 1 calc R . P A 2
C1Z C 0.1992(13) 1.1563(14) 0.5128(10) 0.095(9) Uani 0.400(3) 1 d . U P A 2
C2A C 0.2087(13) 1.1809(10) 0.4658(8) 0.067(6) Uani 0.400(3) 1 d . U P A 2
H2AA H 0.2363 1.1560 0.4473 0.100 Uiso 0.400(3) 1 calc GR . P A 2
H2AB H 0.2212 1.2078 0.4630 0.100 Uiso 0.400(3) 1 calc GR . P A 2
H2AC H 0.1751 1.1958 0.4549 0.100 Uiso 0.400(3) 1 calc GR . P A 2
O43A O 0.1526(11) 1.1532(9) 0.5310(9) 0.058(5) Uani 0.400(3) 1 d . U P A 2
C1G C 0.318(2) 1.029(6) 0.850(5) 0.079(2) Uani 0.11(4) 1 d D U P A 2
H1G H 0.3248 1.0527 0.8227 0.095 Uiso 0.11(4) 1 calc R . 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 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.480(12) . ?
C2 C3 1.357(12) . ?
C2 O1 1.263(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.431(10) . ?
C4 C5 1.501(7) . ?
C4 O2 1.265(8) . ?
C5 C6 1.349(10) . ?
C5 C9 1.360(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(10) . ?
C7 H7 0.9500 . ?
C7 N1 1.342(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.423(10) . ?
C8 N1 1.381(9) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C11 1.460(11) . ?
C11 C12 1.444(10) . ?
C11 O4 1.301(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.401(10) . ?
C13 C14 1.464(9) . ?
C13 O3 1.291(8) . ?
C14 C15 1.363(10) . ?
C14 C18 1.349(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.421(10) . ?
C16 H16 0.9500 . ?
C16 N2 1.323(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.446(10) . ?
C17 N2 1.298(9) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.530(13) . ?
C20 C21 1.430(7) . ?
C20 O6 1.309(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.432(7) . ?
C22 C23 1.479(9) . ?
C22 O5 1.238(9) . ?
C23 C24 1.416(10) . ?
C23 C27 1.347(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.320(10) . ?
C25 H25 0.9500 . ?
C25 N3 1.426(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.354(10) . ?
C26 N3 1.311(10) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.459(10) . ?
C29 C30 1.438(10) . ?
C29 O8 1.261(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(9) . ?
C31 C32 1.502(7) . ?
C31 O7 1.299(8) . ?
C32 C33 1.426(9) . ?
C32 C36 1.353(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.409(10) . ?
C34 H34 0.9500 . ?
C34 N4 1.285(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.439(10) . ?
C35 N4 1.351(8) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.503(10) . ?
C38 C39 1.382(11) . ?
C38 O10 1.256(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.409(10) . ?
C40 C41 1.495(6) . ?
C40 O9 1.317(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C47 1.448(12) . ?
C47 C48 1.448(9) . ?
C47 O12 1.287(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.443(10) . ?
C49 C50 1.490(7) . ?
C49 O11 1.238(8) . ?
C50 C51 1.444(9) . ?
C50 C54 1.381(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.370(9) . ?
C52 H52 0.9500 . ?
C52 N6 1.354(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.353(11) . ?
C53 N6 1.375(10) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.535(12) . ?
C56 C57 1.427(10) . ?
C56 O13 1.182(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.439(11) . ?
C58 C59 1.467(7) . ?
C58 O14 1.258(9) . ?
C59 C60 1.446(11) . ?
C59 C63 1.468(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.410(10) . ?
C61 H61 0.9500 . ?
C61 N7 1.338(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.315(11) . ?
C62 N7 1.336(10) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C65 1.482(9) . ?
C65 C66 1.472(10) . ?
C65 O16 1.232(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.368(10) . ?
C67 C68 1.494(10) . ?
C67 O15 1.258(8) . ?
C68 C69 1.378(10) . ?
C68 C72 1.422(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.427(11) . ?
C70 H70 0.9500 . ?
C70 N8 1.333(9) . ?
C71 H71 0.9500 . ?
C71 C72 1.411(10) . ?
C71 N8 1.323(8) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.464(13) . ?
C74 C75 1.379(13) . ?
C74 O17 1.296(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.407(10) . ?
C76 C77 1.501(11) . ?
C76 O18 1.299(8) . ?
C77 C78 1.409(11) . ?
C77 C81 1.399(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.300(12) . ?
C79 H79 0.9500 . ?
C79 N9 1.251(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.446(10) . ?
C80 N9 1.315(10) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 C83 1.495(12) . ?
C83 C84 1.428(12) . ?
C83 O19 1.262(9) . ?
C84 H84 0.9500 . ?
C84 C85 1.394(11) . ?
C85 C86 1.508(11) . ?
C85 O20 1.268(8) . ?
C86 C87 1.321(11) . ?
C86 C90 1.352(10) . ?
C87 H87 0.9500 . ?
C87 C88 1.417(11) . ?
C88 H88 0.9500 . ?
C88 N10 1.376(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.369(12) . ?
C89 N10 1.394(10) . ?
C90 H90 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C92 1.63(2) . ?
C92 C93 1.27(3) . ?
C92 O21 1.21(2) . ?
C93 H93 0.9500 . ?
C93 C94 1.40(2) . ?
C94 C95 1.553(15) . ?
C94 O22 1.24(3) . ?
C95 C96 1.3900 . ?
C95 C99 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 N11 1.3900 . ?
N11 C98 1.3900 . ?
N11 Co2 2.183(5) . ?
C98 H98 0.9500 . ?
C98 C99 1.3900 . ?
C99 H99 0.9500 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C100 C101 1.470(13) . ?
C101 C102 1.458(13) . ?
C101 O23 1.329(12) . ?
C102 H102 0.9500 . ?
C102 C103 1.494(11) . ?
C103 C104 1.449(10) . ?
C103 O24 1.232(9) . ?
C104 C105 1.472(10) . ?
C104 C108 1.428(12) . ?
C105 H105 0.9500 . ?
C105 C106 1.365(10) . ?
C106 H106 0.9500 . ?
C106 N12 1.338(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.370(12) . ?
C107 N12 1.374(10) . ?
C108 H108 0.9500 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C109 C110 1.522(10) . ?
C110 C111 1.345(11) . ?
C110 O25 1.326(9) . ?
C111 H111 0.9500 . ?
C111 C112 1.418(9) . ?
C112 C113 1.469(10) . ?
C112 O26 1.313(8) . ?
C113 C114 1.402(9) . ?
C113 C117 1.379(10) . ?
C114 H114 0.9500 . ?
C114 C115 1.389(10) . ?
C115 H115 0.9500 . ?
C115 N13 1.334(9) . ?
C116 H116 0.9500 . ?
C116 C117 1.397(11) . ?
C116 N13 1.345(9) . ?
C117 H117 0.9500 . ?
C118 H11A 0.9800 . ?
C118 H11B 0.9800 . ?
C118 H11C 0.9800 . ?
C118 C119 1.526(12) . ?
C119 C120 1.461(10) . ?
C119 O27 1.281(9) . ?
C120 H120 0.9500 . ?
C120 C121 1.373(11) . ?
C121 C122 1.480(7) . ?
C121 O28 1.273(9) . ?
C122 C123 1.386(10) . ?
C122 C126 1.413(10) . ?
C123 H123 0.9500 . ?
C123 C124 1.416(10) . ?
C124 H124 0.9500 . ?
C124 N14 1.326(10) . ?
C125 H125 0.9500 . ?
C125 C126 1.367(10) . ?
C125 N14 1.309(10) . ?
C126 H126 0.9500 . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C127 C128 1.504(11) . ?
C128 C129 1.384(11) . ?
C128 O29 1.316(10) . ?
C129 H129 0.9500 . ?
C129 C130 1.412(10) . ?
C130 C131 1.490(10) . ?
C130 O30 1.239(8) . ?
C131 C132 1.378(10) . ?
C131 C135 1.457(11) . ?
C132 H132 0.9500 . ?
C132 C133 1.348(10) . ?
C133 H133 0.9500 . ?
C133 N15 1.391(9) . ?
C134 H134 0.9500 . ?
C134 C135 1.341(11) . ?
C134 N15 1.375(9) . ?
C135 H135 0.9500 . ?
C136 H13A 0.9800 . ?
C136 H13B 0.9800 . ?
C136 H13C 0.9800 . ?
C136 C137 1.469(10) . ?
C137 C138 1.401(9) . ?
C137 O31 1.308(8) . ?
C138 H138 0.9500 . ?
C138 C139 1.385(9) . ?
C139 C140 1.503(8) . ?
C139 O32 1.337(8) . ?
C140 C141 1.397(9) . ?
C140 C144 1.381(9) . ?
C141 H141 0.9500 . ?
C141 C142 1.392(8) . ?
C142 H142 0.9500 . ?
C142 N16 1.364(8) . ?
C143 H143 0.9500 . ?
C143 C144 1.349(9) . ?
C143 N16 1.388(9) . ?
C144 H144 0.9500 . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C154 C155 1.461(10) . ?
C155 C156 1.406(10) . ?
C155 O35 1.326(9) . ?
C156 H156 0.9500 . ?
C156 C157 1.397(9) . ?
C157 C158 1.514(10) . ?
C157 O36 1.257(9) . ?
C158 C159 1.447(10) . ?
C158 C162 1.331(11) . ?
C159 H159 0.9500 . ?
C159 C160 1.359(11) . ?
C160 H160 0.9500 . ?
C160 N18 1.358(10) . ?
C161 H161 0.9500 . ?
C161 C162 1.368(11) . ?
C161 N18 1.327(9) . ?
C162 H162 0.9500 . ?
C163 H16A 0.9800 . ?
C163 H16B 0.9800 . ?
C163 H16C 0.9800 . ?
C163 C164 1.490(10) . ?
C164 C165 1.384(9) . ?
C164 O37 1.288(9) . ?
C165 H165 0.9500 . ?
C165 C166 1.488(9) . ?
C166 C167 1.489(8) . ?
C166 O38 1.267(8) . ?
C167 C168 1.428(9) . ?
C167 C171 1.384(9) . ?
C168 H168 0.9500 . ?
C168 C169 1.401(9) . ?
C169 H169 0.9500 . ?
C169 N19 1.327(9) . ?
C170 H170 0.9500 . ?
C170 C171 1.457(8) . ?
C170 N19 1.299(8) . ?
C171 H171 0.9500 . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C172 C173 1.452(9) . ?
C173 C174 1.405(10) . ?
C173 O39 1.274(9) . ?
C174 H174 0.9500 . ?
C174 C175 1.418(9) . ?
C175 C176 1.518(9) . ?
C175 O40 1.280(8) . ?
C176 C177 1.412(10) . ?
C176 C180 1.359(10) . ?
C177 H177 0.9500 . ?
C177 C178 1.436(10) . ?
C178 H178 0.9500 . ?
C178 N20 1.332(9) . ?
C179 H179 0.9500 . ?
C179 C180 1.359(10) . ?
C179 N20 1.368(8) . ?
C180 H180 0.9500 . ?
C183 H183 0.9500 . ?
C183 C184 1.372(19) . ?
C183 C182 1.363(15) . ?
C184 C185 1.616(15) . ?
C184 O42 1.29(2) . ?
C185 C186 1.3900 . ?
C185 C189 1.3900 . ?
C186 H186 0.9500 . ?
C186 C187 1.3900 . ?
C187 H187 0.9500 . ?
C187 N21 1.3900 . ?
N21 C188 1.3900 . ?
N21 Co2 2.165(5) . ?
C188 H188 0.9500 . ?
C188 C189 1.3900 . ?
C189 H189 0.9500 . ?
C190 H19D 0.9800 . ?
C190 H19E 0.9800 . ?
C190 H19F 0.9800 . ?
C190 C191 1.578(16) . ?
C191 C192 1.420(17) . ?
C191 O43 1.294(19) . ?
C192 H192 0.9500 . ?
C192 C193 1.459(19) . ?
C193 C194 1.513(16) . ?
C193 O44 1.25(2) . ?
C194 C195 1.3900 . ?
C194 C198 1.3900 . ?
C195 H195 0.9500 . ?
C195 C196 1.3900 . ?
C196 H196 0.9500 . ?
C196 N22 1.3900 . ?
N22 C197 1.3900 . ?
N22 Co2 2.169(5) . ?
C197 H197 0.9500 . ?
C197 C198 1.3900 . ?
C198 H198 0.9500 . ?
C210 H210 0.9500 . ?
C210 C211 1.429(7) . ?
C210 C209 1.419(8) . ?
C211 C212 1.467(10) . ?
C211 O48 1.252(8) . ?
C212 C213 1.413(9) . ?
C212 C216 1.409(10) . ?
C213 H213 0.9500 . ?
C213 C214 1.375(10) . ?
C214 H214 0.9500 . ?
C214 N24 1.326(8) . ?
C215 H215 0.9500 . ?
C215 C216 1.453(12) . ?
C215 N24 1.298(9) . ?
C216 H216 0.9500 . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C301 C302 1.559(19) . ?
C301 O301 1.422(15) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C302 C303 1.502(9) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C303 C304 1.623(18) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C304 O301 1.292(14) . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C305 O402 1.358(11) . ?
C305 C306 1.495(8) . ?
O402 C308 1.532(14) . ?
C308 H30K 0.9900 . ?
C308 H30L 0.9900 . ?
C308 C307 1.491(8) . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C307 C306 1.525(8) . ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C309 C310 1.493(9) . ?
C309 O303 1.483(14) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C310 C311 1.502(9) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C311 C312 1.455(15) . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C312 O303 1.304(13) . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C313 C314 1.53(2) . ?
C313 O304 1.290(15) . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C314 C315 1.442(9) . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C315 C316 1.522(9) . ?
C316 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C316 O304 1.416(18) . ?
Co3 N5 2.234(3) . ?
Co3 N6 2.140(6) . ?
Co3 N7 2.175(5) . ?
Co3 N10 2.125(6) . ?
Co3 Cl5 2.458(2) . ?
Co3 Cl6 2.431(2) . ?
Co4 N3 2.190(6) . ?
Co4 N18 2.168(6) . ?
Co4 N24 2.172(6) . ?
Co4 Cl7 2.448(2) . ?
Co4 Cl8 2.4873(18) . ?
Co4 N17 2.166(5) . ?
Co5 N8 2.204(6) . ?
Co5 N9 2.216(7) . ?
Co5 N12 2.183(6) . ?
Co5 N20 2.206(6) . ?
Co5 Cl9 2.461(2) . ?
Co5 Cl10 2.422(2) . ?
Co6 N2 2.189(5) . ?
Co6 N4 2.176(6) . ?
Co6 N14 2.178(6) . ?
Co6 N15 2.132(6) . ?
Co6 Cl11 2.435(2) . ?
Co6 Cl12 2.460(2) . ?
Cr1 O1 2.004(5) . ?
Cr1 O2 1.957(5) . ?
Cr1 O3 1.979(4) . ?
Cr1 O4 1.959(6) . ?
Cr1 O47 1.952(5) . ?
Cr1 O48 1.950(5) . ?
Cr2 O27 1.953(6) . ?
Cr2 O28 1.958(4) . ?
Cr2 O31 1.982(5) . ?
Cr2 O32 1.942(4) . ?
Cr2 O43 1.963(13) . ?
Cr2 O44 1.90(2) . ?
Cr2 O44A 2.02(3) . ?
Cr2 O43A 1.99(3) . ?
Cr3 O5 1.947(4) . ?
Cr3 O6 1.927(6) . ?
Cr3 O7 1.950(4) . ?
Cr3 O8 1.954(5) . ?
Cr3 O9 1.941(6) . ?
Cr3 O10 1.992(5) . ?
Cr4 O11 2.001(5) . ?
Cr4 O12 1.962(5) . ?
Cr4 O29 1.966(5) . ?
Cr4 O30 1.963(5) . ?
Cr4 O41 1.939(5) . ?
Cr4 O42 1.911(16) . ?
Cr4 O42A 2.02(3) . ?
Cr5 O17 1.929(5) . ?
Cr5 O18 1.964(5) . ?
Cr5 O19 1.982(5) . ?
Cr5 O20 1.954(5) . ?
Cr5 O21 2.019(15) . ?
Cr5 O22 1.94(3) . ?
Cr5 O22A 2.01(5) . ?
Cr5 O21A 1.82(3) . ?
Cr6 O13 1.981(6) . ?
Cr6 O14 1.958(4) . ?
Cr6 O15 1.943(5) . ?
Cr6 O16 1.975(4) . ?
Cr6 O35 1.985(5) . ?
Cr6 O36 1.949(6) . ?
N1 Co1 2.147(6) . ?
N5 C44 1.3900 . ?
N5 C43 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
N13 Co1 2.177(6) . ?
N16 Co1 2.147(5) . ?
N19 Co1 2.205(5) . ?
O23 Cr8 1.945(5) . ?
O24 Cr8 1.955(5) . ?
O25 Cr8 1.949(5) . ?
O26 Cr8 1.937(5) . ?
O39 Cr7 1.973(4) . ?
O40 Cr7 1.936(5) . ?
O41 C182 1.331(10) . ?
O47 C209 1.247(10) . ?
C306 H30O 0.9900 . ?
C306 H30P 0.9900 . ?
O37 Cr7 2.005(5) . ?
O38 Cr7 1.952(4) . ?
Co1 Cl1 2.4263(19) . ?
Co1 Cl2 2.4540(19) . ?
C208 H20A 0.9800 . ?
C208 H20B 0.9800 . ?
C208 H20C 0.9800 . ?
C208 C209 1.536(13) . ?
Co2 Cl3 2.445(4) . ?
Co2 Cl4 2.497(3) . ?
Co2 N23 2.171(9) . ?
Cr7 O33 1.961(4) . ?
Cr7 O34 1.953(4) . ?
O33 C146 1.278(8) . ?
O34 C148 1.334(7) . ?
C145 H14A 0.9800 . ?
C145 H14B 0.9800 . ?
C145 H14C 0.9800 . ?
C145 C146 1.499(9) . ?
C146 C147 1.388(9) . ?
C147 H147 0.9500 . ?
C147 C148 1.370(9) . ?
C148 C149 1.485(9) . ?
C149 C150 1.389(8) . ?
C149 C153 1.382(9) . ?
C150 H150 0.9500 . ?
C150 C151 1.387(8) . ?
C151 H151 0.9500 . ?
C151 N17 1.349(8) . ?
N17 C152 1.373(8) . ?
C152 H152 0.9500 . ?
C152 C153 1.388(9) . ?
C153 H153 0.9500 . ?
Cr8 O45 1.963(5) . ?
Cr8 O46 1.911(5) . ?
O45 C200 1.291(9) . ?
O46 C202 1.293(14) . ?
O46 C1F 1.42(3) . ?
C199 H19G 0.9800 . ?
C199 H19H 0.9800 . ?
C199 H19I 0.9800 . ?
C199 C200 1.495(11) . ?
C200 C201 1.383(15) . ?
C200 C1G 1.44(13) . ?
C201 H201 0.9500 . ?
C201 C202 1.356(16) . ?
C202 C203 1.477(15) . ?
C203 C204 1.361(13) . ?
C203 C207 1.371(14) . ?
C204 H204 0.9500 . ?
C204 C205 1.375(14) . ?
C205 H205 0.9500 . ?
C205 N23 1.312(12) . ?
N23 C206 1.355(13) . ?
C206 H206 0.9500 . ?
C206 C207 1.398(14) . ?
C207 H207 0.9500 . ?
Cl3A Co2A 2.413(5) . ?
Co2A Cl4A 2.421(5) . ?
Co2A N11A 2.139(16) . ?
Co2A N23A 2.190(14) . ?
Co2A N21A 2.176(14) . ?
Co2A N22A 2.174(16) . ?
C98A H98A 0.9500 . ?
C98A C99A 1.23(2) . ?
C98A N11A 1.41(2) . ?
C99A H99A 0.9500 . ?
C99A C95A 1.42(2) . ?
C95A C96A 1.36(3) . ?
C95A C94A 1.47(3) . ?
C96A H96A 0.9500 . ?
C96A C97A 1.35(3) . ?
C97A H97A 0.9500 . ?
C97A N11A 1.52(2) . ?
C94A O22A 1.39(6) . ?
C94A C93A 1.53(3) . ?
C93A H93A 0.9500 . ?
C93A C92A 1.52(4) . ?
C92A O21A 1.33(4) . ?
C92A C91A 1.49(5) . ?
C91A H91D 0.9800 . ?
C91A H91E 0.9800 . ?
C91A H91F 0.9800 . ?
N23A C1A 1.37(2) . ?
N23A C1E 1.35(2) . ?
C1A H1AA 0.9500 . ?
C1A C1B 1.23(2) . ?
C1B H1BA 0.9500 . ?
C1B C1C 1.68(3) . ?
C1C C1D 1.39(2) . ?
C1C C1F 1.34(3) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.30(2) . ?
C1E H1E 0.9500 . ?
C1F C1G 1.41(13) . ?
N21A C1J 1.32(2) . ?
N21A C1K 1.39(2) . ?
C1J H1J 0.9500 . ?
C1J C1M 1.32(2) . ?
C1K H1K 0.9500 . ?
C1K C1L 1.28(2) . ?
C1L H1L 0.9500 . ?
C1L C1N 1.32(2) . ?
C1M H1M 0.9500 . ?
C1M C1N 1.46(3) . ?
C1N C1O 1.41(3) . ?
C1O O42A 1.26(3) . ?
C1O C1P 1.43(3) . ?
C1P H1P 0.9500 . ?
C1P C182 1.36(3) . ?
C182 C181 1.472(8) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
N22A C1S 1.42(2) . ?
N22A C1U 1.28(2) . ?
C1S H1S 0.9500 . ?
C1S C1T 1.29(3) . ?
C1T H1T 0.9500 . ?
C1T C1W 1.50(2) . ?
C1U H1U 0.9500 . ?
C1U C1V 1.53(3) . ?
C1V H1V 0.9500 . ?
C1V C1W 1.29(3) . ?
C1W C1X 1.52(3) . ?
C1X O44A 1.37(3) . ?
C1X C1Y 1.47(3) . ?
C1Y H1Y 0.9500 . ?
C1Y C1Z 1.47(4) . ?
C1Z C2A 1.42(3) . ?
C1Z O43A 1.28(4) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C1G H1G 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 119.8(9) . . ?
O1 C2 C1 115.0(8) . . ?
O1 C2 C3 125.1(8) . . ?
C2 C3 H3 116.6 . . ?
C2 C3 C4 126.8(8) . . ?
C4 C3 H3 116.6 . . ?
C3 C4 C5 123.1(7) . . ?
O2 C4 C3 121.5(6) . . ?
O2 C4 C5 115.4(5) . . ?
C6 C5 C4 124.7(6) . . ?
C6 C5 C9 117.6(6) . . ?
C9 C5 C4 117.7(6) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(6) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 117.7 . . ?
N1 C7 C6 124.5(6) . . ?
N1 C7 H7 117.7 . . ?
C9 C8 H8 119.3 . . ?
N1 C8 H8 119.3 . . ?
N1 C8 C9 121.3(7) . . ?
C5 C9 C8 120.7(7) . . ?
C5 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C12 C11 C10 120.7(7) . . ?
O4 C11 C10 114.9(7) . . ?
O4 C11 C12 124.3(7) . . ?
C11 C12 H12 117.7 . . ?
C13 C12 C11 124.6(7) . . ?
C13 C12 H12 117.7 . . ?
C12 C13 C14 120.7(6) . . ?
O3 C13 C12 123.6(6) . . ?
O3 C13 C14 115.6(6) . . ?
C15 C14 C13 123.7(7) . . ?
C18 C14 C13 118.0(6) . . ?
C18 C14 C15 118.2(7) . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 117.8(7) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 117.7 . . ?
N2 C16 C15 124.6(6) . . ?
N2 C16 H16 117.7 . . ?
C18 C17 H17 119.0 . . ?
N2 C17 H17 119.0 . . ?
N2 C17 C18 122.1(7) . . ?
C14 C18 C17 120.0(7) . . ?
C14 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C21 C20 C19 118.4(8) . . ?
O6 C20 C19 118.7(6) . . ?
O6 C20 C21 122.9(8) . . ?
C20 C21 H21A 106.1 . . ?
C20 C21 H21B 106.1 . . ?
C20 C21 C22 125.0(7) . . ?
H21A C21 H21B 106.3 . . ?
C22 C21 H21A 106.1 . . ?
C22 C21 H21B 106.1 . . ?
C21 C22 C23 118.0(6) . . ?
O5 C22 C21 122.5(6) . . ?
O5 C22 C23 119.5(6) . . ?
C24 C23 C22 116.7(6) . . ?
C27 C23 C22 128.7(7) . . ?
C27 C23 C24 114.6(6) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.8(7) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 N3 119.3(7) . . ?
N3 C25 H25 120.4 . . ?
C27 C26 H26 119.2 . . ?
N3 C26 H26 119.2 . . ?
N3 C26 C27 121.6(8) . . ?
C23 C27 C26 123.5(8) . . ?
C23 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C30 C29 C28 119.1(6) . . ?
O8 C29 C28 118.6(6) . . ?
O8 C29 C30 122.2(6) . . ?
C29 C30 H30 117.7 . . ?
C31 C30 C29 124.6(6) . . ?
C31 C30 H30 117.7 . . ?
C30 C31 C32 119.8(6) . . ?
O7 C31 C30 126.1(5) . . ?
O7 C31 C32 114.0(5) . . ?
C33 C32 C31 117.7(6) . . ?
C36 C32 C31 124.8(6) . . ?
C36 C32 C33 117.4(6) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 C32 117.5(6) . . ?
C34 C33 H33 121.2 . . ?
C33 C34 H34 116.9 . . ?
N4 C34 C33 126.2(6) . . ?
N4 C34 H34 116.9 . . ?
C36 C35 H35 118.7 . . ?
N4 C35 H35 118.7 . . ?
N4 C35 C36 122.5(6) . . ?
C32 C36 C35 119.7(6) . . ?
C32 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C39 C38 C37 120.5(7) . . ?
O10 C38 C37 113.4(7) . . ?
O10 C38 C39 126.1(7) . . ?
C38 C39 H39 117.2 . . ?
C38 C39 C40 125.5(7) . . ?
C40 C39 H39 117.2 . . ?
C39 C40 C41 122.2(6) . . ?
O9 C40 C39 121.8(6) . . ?
O9 C40 C41 115.9(5) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
C48 C47 C46 118.1(7) . . ?
O12 C47 C46 119.8(6) . . ?
O12 C47 C48 122.1(7) . . ?
C47 C48 H48 117.8 . . ?
C49 C48 C47 124.4(6) . . ?
C49 C48 H48 117.8 . . ?
C48 C49 C50 118.0(6) . . ?
O11 C49 C48 126.7(5) . . ?
O11 C49 C50 115.2(6) . . ?
C51 C50 C49 123.8(6) . . ?
C54 C50 C49 119.5(6) . . ?
C54 C50 C51 116.8(6) . . ?
C50 C51 H51 121.3 . . ?
C52 C51 C50 117.4(6) . . ?
C52 C51 H51 121.3 . . ?
C51 C52 H52 116.6 . . ?
N6 C52 C51 126.8(6) . . ?
N6 C52 H52 116.6 . . ?
C54 C53 H53 117.3 . . ?
C54 C53 N6 125.4(7) . . ?
N6 C53 H53 117.3 . . ?
C50 C54 H54 119.9 . . ?
C53 C54 C50 120.2(7) . . ?
C53 C54 H54 119.9 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C57 C56 C55 115.7(8) . . ?
O13 C56 C55 113.3(7) . . ?
O13 C56 C57 131.0(8) . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.2(8) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 C59 120.9(7) . . ?
O14 C58 C57 124.5(6) . . ?
O14 C58 C59 114.6(7) . . ?
C60 C59 C58 119.4(7) . . ?
C60 C59 C63 116.5(6) . . ?
C63 C59 C58 124.1(7) . . ?
C59 C60 H60 121.3 . . ?
C61 C60 C59 117.4(7) . . ?
C61 C60 H60 121.3 . . ?
C60 C61 H61 117.9 . . ?
N7 C61 C60 124.2(7) . . ?
N7 C61 H61 117.9 . . ?
C63 C62 H62 115.7 . . ?
C63 C62 N7 128.7(7) . . ?
N7 C62 H62 115.7 . . ?
C59 C63 H63 121.5 . . ?
C62 C63 C59 116.9(7) . . ?
C62 C63 H63 121.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
C66 C65 C64 119.3(7) . . ?
O16 C65 C64 117.8(7) . . ?
O16 C65 C66 122.7(6) . . ?
C65 C66 H66 118.0 . . ?
C67 C66 C65 124.0(7) . . ?
C67 C66 H66 118.0 . . ?
C66 C67 C68 118.6(6) . . ?
O15 C67 C66 124.7(6) . . ?
O15 C67 C68 116.3(6) . . ?
C69 C68 C67 118.9(6) . . ?
C69 C68 C72 115.5(7) . . ?
C72 C68 C67 124.5(6) . . ?
C68 C69 H69 119.4 . . ?
C68 C69 C70 121.2(7) . . ?
C70 C69 H69 119.4 . . ?
C69 C70 H70 119.4 . . ?
N8 C70 C69 121.1(6) . . ?
N8 C70 H70 119.4 . . ?
C72 C71 H71 119.0 . . ?
N8 C71 H71 119.0 . . ?
N8 C71 C72 122.0(7) . . ?
C68 C72 H72 119.9 . . ?
C71 C72 C68 120.1(6) . . ?
C71 C72 H72 119.9 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C75 C74 C73 121.5(8) . . ?
O17 C74 C73 116.6(8) . . ?
O17 C74 C75 121.7(8) . . ?
C74 C75 H75 117.3 . . ?
C74 C75 C76 125.5(8) . . ?
C76 C75 H75 117.3 . . ?
C75 C76 C77 121.1(7) . . ?
O18 C76 C75 127.4(7) . . ?
O18 C76 C77 111.5(6) . . ?
C78 C77 C76 122.2(7) . . ?
C81 C77 C76 121.5(7) . . ?
C81 C77 C78 116.2(7) . . ?
C77 C78 H78 121.5 . . ?
C79 C78 C77 117.1(7) . . ?
C79 C78 H78 121.5 . . ?
C78 C79 H79 114.2 . . ?
N9 C79 C78 131.5(8) . . ?
N9 C79 H79 114.2 . . ?
C81 C80 H80 119.3 . . ?
N9 C80 H80 119.3 . . ?
N9 C80 C81 121.4(6) . . ?
C77 C81 C80 117.9(7) . . ?
C77 C81 H81 121.1 . . ?
C80 C81 H81 121.1 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
C84 C83 C82 121.0(7) . . ?
O19 C83 C82 113.7(7) . . ?
O19 C83 C84 124.7(7) . . ?
C83 C84 H84 116.8 . . ?
C85 C84 C83 126.5(7) . . ?
C85 C84 H84 116.8 . . ?
C84 C85 C86 122.8(6) . . ?
O20 C85 C84 120.9(7) . . ?
O20 C85 C86 116.2(6) . . ?
C87 C86 C85 117.4(6) . . ?
C87 C86 C90 119.7(8) . . ?
C90 C86 C85 122.9(7) . . ?
C86 C87 H87 120.3 . . ?
C86 C87 C88 119.5(7) . . ?
C88 C87 H87 120.3 . . ?
C87 C88 H88 118.3 . . ?
N10 C88 C87 123.4(7) . . ?
N10 C88 H88 118.3 . . ?
C90 C89 H89 118.4 . . ?
C90 C89 N10 123.2(7) . . ?
N10 C89 H89 118.4 . . ?
C86 C90 C89 120.5(8) . . ?
C86 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
C93 C92 C91 123.3(19) . . ?
O21 C92 C91 106.7(16) . . ?
O21 C92 C93 129(2) . . ?
C92 C93 H93 118.4 . . ?
C92 C93 C94 123.3(19) . . ?
C94 C93 H93 118.4 . . ?
C93 C94 C95 125.5(13) . . ?
O22 C94 C93 124(2) . . ?
O22 C94 C95 109(2) . . ?
C96 C95 C94 123.4(7) . . ?
C96 C95 C99 120.0 . . ?
C99 C95 C94 116.6(7) . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 120.0 . . ?
N11 C97 C96 120.0 . . ?
N11 C97 H97 120.0 . . ?
C97 N11 Co2 117.5(3) . . ?
C98 N11 C97 120.0 . . ?
C98 N11 Co2 122.5(3) . . ?
N11 C98 H98 120.0 . . ?
N11 C98 C99 120.0 . . ?
C99 C98 H98 120.0 . . ?
C95 C99 H99 120.0 . . ?
C98 C99 C95 120.0 . . ?
C98 C99 H99 120.0 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C101 C100 H10D 109.5 . . ?
C101 C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
C102 C101 C100 120.4(9) . . ?
O23 C101 C100 115.4(9) . . ?
O23 C101 C102 123.4(9) . . ?
C101 C102 H102 119.6 . . ?
C101 C102 C103 120.8(8) . . ?
C103 C102 H102 119.6 . . ?
C104 C103 C102 115.9(7) . . ?
O24 C103 C102 124.5(7) . . ?
O24 C103 C104 119.4(7) . . ?
C103 C104 C105 118.3(6) . . ?
C108 C104 C103 126.2(7) . . ?
C108 C104 C105 115.5(7) . . ?
C104 C105 H105 121.2 . . ?
C106 C105 C104 117.6(7) . . ?
C106 C105 H105 121.2 . . ?
C105 C106 H106 116.9 . . ?
N12 C106 C105 126.2(8) . . ?
N12 C106 H106 116.9 . . ?
C108 C107 H107 118.6 . . ?
C108 C107 N12 122.7(8) . . ?
N12 C107 H107 118.6 . . ?
C104 C108 H108 119.6 . . ?
C107 C108 C104 120.9(8) . . ?
C107 C108 H108 119.6 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C110 C109 H10G 109.5 . . ?
C110 C109 H10H 109.5 . . ?
C110 C109 H10I 109.5 . . ?
C111 C110 C109 121.1(7) . . ?
O25 C110 C109 113.4(7) . . ?
O25 C110 C111 124.6(7) . . ?
C110 C111 H111 117.1 . . ?
C110 C111 C112 125.9(7) . . ?
C112 C111 H111 117.1 . . ?
C111 C112 C113 121.2(6) . . ?
O26 C112 C111 123.0(7) . . ?
O26 C112 C113 115.8(6) . . ?
C114 C113 C112 120.4(6) . . ?
C117 C113 C112 123.6(6) . . ?
C117 C113 C114 116.0(7) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 C113 120.2(6) . . ?
C115 C114 H114 119.9 . . ?
C114 C115 H115 118.2 . . ?
N13 C115 C114 123.6(6) . . ?
N13 C115 H115 118.2 . . ?
C117 C116 H116 118.3 . . ?
N13 C116 H116 118.3 . . ?
N13 C116 C117 123.4(7) . . ?
C113 C117 C116 120.4(7) . . ?
C113 C117 H117 119.8 . . ?
C116 C117 H117 119.8 . . ?
H11A C118 H11B 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C119 C118 H11A 109.5 . . ?
C119 C118 H11B 109.5 . . ?
C119 C118 H11C 109.5 . . ?
C120 C119 C118 119.0(7) . . ?
O27 C119 C118 118.8(7) . . ?
O27 C119 C120 121.7(7) . . ?
C119 C120 H120 117.1 . . ?
C121 C120 C119 125.9(7) . . ?
C121 C120 H120 117.1 . . ?
C120 C121 C122 120.2(7) . . ?
O28 C121 C120 124.6(6) . . ?
O28 C121 C122 115.2(6) . . ?
C123 C122 C121 119.4(6) . . ?
C123 C122 C126 117.0(6) . . ?
C126 C122 C121 123.5(7) . . ?
C122 C123 H123 120.6 . . ?
C122 C123 C124 118.8(7) . . ?
C124 C123 H123 120.6 . . ?
C123 C124 H124 117.9 . . ?
N14 C124 C123 124.3(7) . . ?
N14 C124 H124 117.9 . . ?
C126 C125 H125 115.7 . . ?
N14 C125 H125 115.7 . . ?
N14 C125 C126 128.5(8) . . ?
C122 C126 H126 121.5 . . ?
C125 C126 C122 117.0(7) . . ?
C125 C126 H126 121.5 . . ?
H12A C127 H12B 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C128 C127 H12A 109.5 . . ?
C128 C127 H12B 109.5 . . ?
C128 C127 H12C 109.5 . . ?
C129 C128 C127 119.5(8) . . ?
O29 C128 C127 112.3(7) . . ?
O29 C128 C129 128.3(7) . . ?
C128 C129 H129 119.8 . . ?
C128 C129 C130 120.5(8) . . ?
C130 C129 H129 119.8 . . ?
C129 C130 C131 118.9(7) . . ?
O30 C130 C129 128.0(7) . . ?
O30 C130 C131 113.0(6) . . ?
C132 C131 C130 122.6(7) . . ?
C132 C131 C135 113.2(7) . . ?
C135 C131 C130 124.1(6) . . ?
C131 C132 H132 118.6 . . ?
C133 C132 C131 122.7(7) . . ?
C133 C132 H132 118.6 . . ?
C132 C133 H133 117.7 . . ?
C132 C133 N15 124.7(6) . . ?
N15 C133 H133 117.7 . . ?
C135 C134 H134 117.5 . . ?
C135 C134 N15 125.1(7) . . ?
N15 C134 H134 117.5 . . ?
C131 C135 H135 119.7 . . ?
C134 C135 C131 120.7(7) . . ?
C134 C135 H135 119.7 . . ?
H13A C136 H13B 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C137 C136 H13A 109.5 . . ?
C137 C136 H13B 109.5 . . ?
C137 C136 H13C 109.5 . . ?
C138 C137 C136 120.3(6) . . ?
O31 C137 C136 115.2(6) . . ?
O31 C137 C138 124.1(6) . . ?
C137 C138 H138 117.9 . . ?
C139 C138 C137 124.1(6) . . ?
C139 C138 H138 117.9 . . ?
C138 C139 C140 121.8(6) . . ?
O32 C139 C138 125.9(5) . . ?
O32 C139 C140 112.3(5) . . ?
C141 C140 C139 119.5(5) . . ?
C144 C140 C139 124.1(6) . . ?
C144 C140 C141 116.4(6) . . ?
C140 C141 H141 120.5 . . ?
C142 C141 C140 119.0(6) . . ?
C142 C141 H141 120.5 . . ?
C141 C142 H142 117.7 . . ?
N16 C142 C141 124.7(5) . . ?
N16 C142 H142 117.7 . . ?
C144 C143 H143 118.5 . . ?
C144 C143 N16 122.9(6) . . ?
N16 C143 H143 118.5 . . ?
C140 C144 H144 118.7 . . ?
C143 C144 C140 122.6(6) . . ?
C143 C144 H144 118.7 . . ?
H15A C154 H15B 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C155 C154 H15A 109.5 . . ?
C155 C154 H15B 109.5 . . ?
C155 C154 H15C 109.5 . . ?
C156 C155 C154 122.9(7) . . ?
O35 C155 C154 115.2(6) . . ?
O35 C155 C156 121.9(6) . . ?
C155 C156 H156 117.9 . . ?
C157 C156 C155 124.3(7) . . ?
C157 C156 H156 117.9 . . ?
C156 C157 C158 116.8(6) . . ?
O36 C157 C156 126.4(7) . . ?
O36 C157 C158 116.8(6) . . ?
C159 C158 C157 116.4(7) . . ?
C162 C158 C157 127.3(6) . . ?
C162 C158 C159 116.4(7) . . ?
C158 C159 H159 120.6 . . ?
C160 C159 C158 118.9(8) . . ?
C160 C159 H159 120.6 . . ?
C159 C160 H160 118.2 . . ?
N18 C160 C159 123.7(7) . . ?
N18 C160 H160 118.2 . . ?
C162 C161 H161 117.5 . . ?
N18 C161 H161 117.5 . . ?
N18 C161 C162 125.1(8) . . ?
C158 C162 C161 120.8(7) . . ?
C158 C162 H162 119.6 . . ?
C161 C162 H162 119.6 . . ?
H16A C163 H16B 109.5 . . ?
H16A C163 H16C 109.5 . . ?
H16B C163 H16C 109.5 . . ?
C164 C163 H16A 109.5 . . ?
C164 C163 H16B 109.5 . . ?
C164 C163 H16C 109.5 . . ?
C165 C164 C163 117.3(7) . . ?
O37 C164 C163 115.0(6) . . ?
O37 C164 C165 127.5(7) . . ?
C164 C165 H165 119.3 . . ?
C164 C165 C166 121.4(7) . . ?
C166 C165 H165 119.3 . . ?
C167 C166 C165 116.7(6) . . ?
O38 C166 C165 124.7(5) . . ?
O38 C166 C167 118.6(5) . . ?
C168 C167 C166 115.7(6) . . ?
C171 C167 C166 125.8(5) . . ?
C171 C167 C168 118.4(5) . . ?
C167 C168 H168 121.3 . . ?
C169 C168 C167 117.5(7) . . ?
C169 C168 H168 121.3 . . ?
C168 C169 H169 118.1 . . ?
N19 C169 C168 123.9(7) . . ?
N19 C169 H169 118.1 . . ?
C171 C170 H170 119.0 . . ?
N19 C170 H170 119.0 . . ?
N19 C170 C171 122.0(6) . . ?
C167 C171 C170 118.3(6) . . ?
C167 C171 H171 120.9 . . ?
C170 C171 H171 120.9 . . ?
H17A C172 H17B 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C173 C172 H17A 109.5 . . ?
C173 C172 H17B 109.5 . . ?
C173 C172 H17C 109.5 . . ?
C174 C173 C172 121.3(7) . . ?
O39 C173 C172 113.7(6) . . ?
O39 C173 C174 124.9(6) . . ?
C173 C174 H174 118.1 . . ?
C173 C174 C175 123.8(7) . . ?
C175 C174 H174 118.1 . . ?
C174 C175 C176 120.2(6) . . ?
O40 C175 C174 123.8(6) . . ?
O40 C175 C176 116.1(5) . . ?
C177 C176 C175 113.0(6) . . ?
C180 C176 C175 125.0(6) . . ?
C180 C176 C177 122.0(7) . . ?
C176 C177 H177 123.5 . . ?
C176 C177 C178 113.0(7) . . ?
C178 C177 H177 123.5 . . ?
C177 C178 H178 117.3 . . ?
N20 C178 C177 125.4(6) . . ?
N20 C178 H178 117.3 . . ?
C180 C179 H179 119.0 . . ?
C180 C179 N20 122.0(7) . . ?
N20 C179 H179 119.0 . . ?
C176 C180 H180 119.9 . . ?
C179 C180 C176 120.2(7) . . ?
C179 C180 H180 119.9 . . ?
C184 C183 H183 118.2 . . ?
C182 C183 H183 118.2 . . ?
C182 C183 C184 123.6(13) . . ?
C183 C184 C185 118.4(13) . . ?
O42 C184 C183 130.8(15) . . ?
O42 C184 C185 110.7(12) . . ?
C186 C185 C184 117.2(7) . . ?
C186 C185 C189 120.0 . . ?
C189 C185 C184 122.7(7) . . ?
C185 C186 H186 120.0 . . ?
C187 C186 C185 120.0 . . ?
C187 C186 H186 120.0 . . ?
C186 C187 H187 120.0 . . ?
C186 C187 N21 120.0 . . ?
N21 C187 H187 120.0 . . ?
C187 N21 Co2 120.0(4) . . ?
C188 N21 C187 120.0 . . ?
C188 N21 Co2 120.0(4) . . ?
N21 C188 H188 120.0 . . ?
N21 C188 C189 120.0 . . ?
C189 C188 H188 120.0 . . ?
C185 C189 H189 120.0 . . ?
C188 C189 C185 120.0 . . ?
C188 C189 H189 120.0 . . ?
H19D C190 H19E 109.5 . . ?
H19D C190 H19F 109.5 . . ?
H19E C190 H19F 109.5 . . ?
C191 C190 H19D 109.5 . . ?
C191 C190 H19E 109.5 . . ?
C191 C190 H19F 109.5 . . ?
C192 C191 C190 118.3(12) . . ?
O43 C191 C190 114.5(11) . . ?
O43 C191 C192 127.0(12) . . ?
C191 C192 H192 119.1 . . ?
C191 C192 C193 121.8(12) . . ?
C193 C192 H192 119.1 . . ?
C192 C193 C194 117.4(12) . . ?
O44 C193 C192 123.6(16) . . ?
O44 C193 C194 117.6(15) . . ?
C195 C194 C193 114.3(7) . . ?
C195 C194 C198 120.0 . . ?
C198 C194 C193 125.6(7) . . ?
C194 C195 H195 120.0 . . ?
C194 C195 C196 120.0 . . ?
C196 C195 H195 120.0 . . ?
C195 C196 H196 120.0 . . ?
C195 C196 N22 120.0 . . ?
N22 C196 H196 120.0 . . ?
C196 N22 Co2 119.5(4) . . ?
C197 N22 C196 120.0 . . ?
C197 N22 Co2 120.4(4) . . ?
N22 C197 H197 120.0 . . ?
N22 C197 C198 120.0 . . ?
C198 C197 H197 120.0 . . ?
C194 C198 H198 120.0 . . ?
C197 C198 C194 120.0 . . ?
C197 C198 H198 120.0 . . ?
C211 C210 H210 118.5 . . ?
C209 C210 H210 118.5 . . ?
C209 C210 C211 122.9(7) . . ?
C210 C211 C212 119.1(6) . . ?
O48 C211 C210 124.2(7) . . ?
O48 C211 C212 116.6(5) . . ?
C213 C212 C211 117.7(6) . . ?
C216 C212 C211 125.4(6) . . ?
C216 C212 C213 116.8(7) . . ?
C212 C213 H213 121.2 . . ?
C214 C213 C212 117.6(6) . . ?
C214 C213 H213 121.2 . . ?
C213 C214 H214 116.7 . . ?
N24 C214 C213 126.7(6) . . ?
N24 C214 H214 116.7 . . ?
C216 C215 H215 118.9 . . ?
N24 C215 H215 118.9 . . ?
N24 C215 C216 122.1(7) . . ?
C212 C216 C215 119.0(7) . . ?
C212 C216 H216 120.5 . . ?
C215 C216 H216 120.5 . . ?
H30A C301 H30B 108.4 . . ?
C302 C301 H30A 110.0 . . ?
C302 C301 H30B 110.0 . . ?
O301 C301 H30A 110.0 . . ?
O301 C301 H30B 110.0 . . ?
O301 C301 C302 108.4(11) . . ?
C301 C302 H30C 111.4 . . ?
C301 C302 H30D 111.4 . . ?
H30C C302 H30D 109.3 . . ?
C303 C302 C301 101.7(11) . . ?
C303 C302 H30C 111.4 . . ?
C303 C302 H30D 111.4 . . ?
C302 C303 H30E 110.9 . . ?
C302 C303 H30F 110.9 . . ?
C302 C303 C304 104.3(11) . . ?
H30E C303 H30F 108.9 . . ?
C304 C303 H30E 110.9 . . ?
C304 C303 H30F 110.9 . . ?
C303 C304 H30G 110.4 . . ?
C303 C304 H30H 110.4 . . ?
H30G C304 H30H 108.6 . . ?
O301 C304 C303 106.8(10) . . ?
O301 C304 H30G 110.4 . . ?
O301 C304 H30H 110.4 . . ?
H30I C305 H30J 108.8 . . ?
O402 C305 H30I 110.6 . . ?
O402 C305 H30J 110.6 . . ?
O402 C305 C306 105.5(7) . . ?
C306 C305 H30I 110.6 . . ?
C306 C305 H30J 110.6 . . ?
C305 O402 C308 106.4(7) . . ?
O402 C308 H30K 111.8 . . ?
O402 C308 H30L 111.8 . . ?
H30K C308 H30L 109.5 . . ?
C307 C308 O402 99.8(8) . . ?
C307 C308 H30K 111.8 . . ?
C307 C308 H30L 111.8 . . ?
C308 C307 H30M 110.0 . . ?
C308 C307 H30N 110.0 . . ?
C308 C307 C306 108.4(8) . . ?
H30M C307 H30N 108.4 . . ?
C306 C307 H30M 110.0 . . ?
C306 C307 H30N 110.0 . . ?
H30Q C309 H30R 110.5 . . ?
C310 C309 H30Q 113.2 . . ?
C310 C309 H30R 113.2 . . ?
O303 C309 H30Q 113.2 . . ?
O303 C309 H30R 113.2 . . ?
O303 C309 C310 92.7(10) . . ?
C309 C310 H31A 108.7 . . ?
C309 C310 H31B 108.7 . . ?
C309 C310 C311 114.0(13) . . ?
H31A C310 H31B 107.6 . . ?
C311 C310 H31A 108.7 . . ?
C311 C310 H31B 108.7 . . ?
C310 C311 H31C 112.0 . . ?
C310 C311 H31D 112.0 . . ?
H31C C311 H31D 109.7 . . ?
C312 C311 C310 98.7(11) . . ?
C312 C311 H31C 112.0 . . ?
C312 C311 H31D 112.0 . . ?
C311 C312 H31E 109.6 . . ?
C311 C312 H31F 109.6 . . ?
H31E C312 H31F 108.1 . . ?
O303 C312 C311 110.4(10) . . ?
O303 C312 H31E 109.6 . . ?
O303 C312 H31F 109.6 . . ?
H31G C313 H31H 108.1 . . ?
C314 C313 H31G 109.6 . . ?
C314 C313 H31H 109.6 . . ?
O304 C313 H31G 109.6 . . ?
O304 C313 H31H 109.6 . . ?
O304 C313 C314 110.2(14) . . ?
C313 C314 H31I 111.6 . . ?
C313 C314 H31J 111.6 . . ?
H31I C314 H31J 109.4 . . ?
C315 C314 C313 100.7(12) . . ?
C315 C314 H31I 111.6 . . ?
C315 C314 H31J 111.6 . . ?
C314 C315 H31K 111.6 . . ?
C314 C315 H31L 111.6 . . ?
C314 C315 C316 100.9(12) . . ?
H31K C315 H31L 109.4 . . ?
C316 C315 H31K 111.6 . . ?
C316 C315 H31L 111.6 . . ?
C315 C316 H31M 109.4 . . ?
C315 C316 H31N 109.4 . . ?
H31M C316 H31N 108.0 . . ?
O304 C316 C315 111.3(12) . . ?
O304 C316 H31M 109.4 . . ?
O304 C316 H31N 109.4 . . ?
N5 Co3 Cl5 90.36(13) . . ?
N5 Co3 Cl6 91.49(13) . . ?
N6 Co3 N5 91.2(2) . . ?
N6 Co3 N7 177.0(3) . . ?
N6 Co3 Cl5 92.80(18) . . ?
N6 Co3 Cl6 87.71(18) . . ?
N7 Co3 N5 90.4(2) . . ?
N7 Co3 Cl5 89.72(17) . . ?
N7 Co3 Cl6 89.72(17) . . ?
N10 Co3 N5 179.4(2) . . ?
N10 Co3 N6 89.3(2) . . ?
N10 Co3 N7 89.1(2) . . ?
N10 Co3 Cl5 90.04(18) . . ?
N10 Co3 Cl6 88.10(18) . . ?
Cl6 Co3 Cl5 178.07(8) . . ?
N3 Co4 Cl7 88.75(16) . . ?
N3 Co4 Cl8 91.47(16) . . ?
N18 Co4 N3 90.6(2) . . ?
N18 Co4 Cl7 90.21(17) . . ?
N18 Co4 Cl8 91.22(16) . . ?
N24 Co4 N3 89.0(2) . . ?
N24 Co4 N18 179.1(2) . . ?
N24 Co4 Cl7 88.98(16) . . ?
N24 Co4 Cl8 89.60(15) . . ?
Cl7 Co4 Cl8 178.56(8) . . ?
N17 Co4 N3 177.8(2) . . ?
N17 Co4 N18 89.65(19) . . ?
N17 Co4 N24 90.7(2) . . ?
N17 Co4 Cl7 89.08(15) . . ?
N17 Co4 Cl8 90.71(15) . . ?
N8 Co5 N9 91.1(2) . . ?
N8 Co5 N20 89.1(2) . . ?
N8 Co5 Cl9 90.67(16) . . ?
N8 Co5 Cl10 90.90(16) . . ?
N9 Co5 Cl9 91.12(19) . . ?
N9 Co5 Cl10 88.60(19) . . ?
N12 Co5 N8 178.3(2) . . ?
N12 Co5 N9 90.0(2) . . ?
N12 Co5 N20 89.8(2) . . ?
N12 Co5 Cl9 90.62(17) . . ?
N12 Co5 Cl10 87.81(17) . . ?
N20 Co5 N9 178.7(2) . . ?
N20 Co5 Cl9 90.21(15) . . ?
N20 Co5 Cl10 90.06(15) . . ?
Cl10 Co5 Cl9 178.40(8) . . ?
N2 Co6 Cl11 90.33(16) . . ?
N2 Co6 Cl12 89.98(16) . . ?
N4 Co6 N2 89.69(19) . . ?
N4 Co6 Cl11 89.29(15) . . ?
N4 Co6 Cl12 90.00(16) . . ?
N14 Co6 N2 89.6(2) . . ?
N14 Co6 N4 178.5(2) . . ?
N14 Co6 Cl11 89.41(19) . . ?
N14 Co6 Cl12 91.30(19) . . ?
N15 Co6 N2 178.5(2) . . ?
N15 Co6 N4 90.9(2) . . ?
N15 Co6 N14 89.7(2) . . ?
N15 Co6 Cl11 88.37(16) . . ?
N15 Co6 Cl12 91.34(16) . . ?
Cl11 Co6 Cl12 179.23(7) . . ?
O2 Cr1 O1 89.6(2) . . ?
O2 Cr1 O3 87.7(2) . . ?
O2 Cr1 O4 178.2(2) . . ?
O3 Cr1 O1 91.2(2) . . ?
O4 Cr1 O1 89.2(2) . . ?
O4 Cr1 O3 91.0(2) . . ?
O47 Cr1 O1 89.3(2) . . ?
O47 Cr1 O2 90.6(2) . . ?
O47 Cr1 O3 178.3(2) . . ?
O47 Cr1 O4 90.6(2) . . ?
O48 Cr1 O1 178.3(2) . . ?
O48 Cr1 O2 88.80(19) . . ?
O48 Cr1 O3 88.55(18) . . ?
O48 Cr1 O4 92.4(2) . . ?
O48 Cr1 O47 90.9(2) . . ?
O27 Cr2 O28 91.3(2) . . ?
O27 Cr2 O31 89.6(2) . . ?
O27 Cr2 O43 86.9(4) . . ?
O27 Cr2 O44A 177.2(7) . . ?
O27 Cr2 O43A 95.9(7) . . ?
O28 Cr2 O31 178.3(2) . . ?
O28 Cr2 O43 92.9(5) . . ?
O28 Cr2 O44A 86.5(7) . . ?
O28 Cr2 O43A 87.4(9) . . ?
O31 Cr2 O44A 92.6(7) . . ?
O31 Cr2 O43A 93.9(9) . . ?
O32 Cr2 O27 91.9(2) . . ?
O32 Cr2 O28 87.11(19) . . ?
O32 Cr2 O31 91.50(19) . . ?
O32 Cr2 O43 178.9(4) . . ?
O32 Cr2 O44A 89.7(7) . . ?
O32 Cr2 O43A 170.5(7) . . ?
O43 Cr2 O31 88.5(5) . . ?
O44 Cr2 O27 175.4(6) . . ?
O44 Cr2 O28 93.3(6) . . ?
O44 Cr2 O31 85.8(6) . . ?
O44 Cr2 O32 87.7(6) . . ?
O44 Cr2 O43 93.4(7) . . ?
O43A Cr2 O44A 82.3(10) . . ?
O5 Cr3 O7 87.33(19) . . ?
O5 Cr3 O8 178.0(2) . . ?
O5 Cr3 O10 91.39(19) . . ?
O6 Cr3 O5 91.5(2) . . ?
O6 Cr3 O7 91.3(2) . . ?
O6 Cr3 O8 88.5(2) . . ?
O6 Cr3 O9 179.5(2) . . ?
O6 Cr3 O10 89.6(2) . . ?
O7 Cr3 O8 90.7(2) . . ?
O7 Cr3 O10 178.4(2) . . ?
O8 Cr3 O10 90.6(2) . . ?
O9 Cr3 O5 89.0(2) . . ?
O9 Cr3 O7 88.6(2) . . ?
O9 Cr3 O8 91.0(2) . . ?
O9 Cr3 O10 90.5(2) . . ?
O11 Cr4 O42A 87.7(9) . . ?
O12 Cr4 O11 91.93(19) . . ?
O12 Cr4 O29 88.0(2) . . ?
O12 Cr4 O30 90.1(2) . . ?
O12 Cr4 O42A 175.6(7) . . ?
O29 Cr4 O11 178.8(2) . . ?
O29 Cr4 O42A 92.4(9) . . ?
O30 Cr4 O11 87.66(19) . . ?
O30 Cr4 O29 91.09(19) . . ?
O30 Cr4 O42A 94.2(7) . . ?
O41 Cr4 O11 90.8(2) . . ?
O41 Cr4 O12 91.6(2) . . ?
O41 Cr4 O29 90.4(2) . . ?
O41 Cr4 O30 177.7(2) . . ?
O41 Cr4 O42A 84.1(7) . . ?
O42 Cr4 O11 89.3(5) . . ?
O42 Cr4 O12 175.7(4) . . ?
O42 Cr4 O29 90.7(5) . . ?
O42 Cr4 O30 85.8(4) . . ?
O42 Cr4 O41 92.5(4) . . ?
O17 Cr5 O18 92.8(2) . . ?
O17 Cr5 O19 88.0(2) . . ?
O17 Cr5 O20 89.6(2) . . ?
O17 Cr5 O21 94.4(6) . . ?
O17 Cr5 O22 178.4(14) . . ?
O17 Cr5 O22A 175.4(14) . . ?
O18 Cr5 O19 178.2(2) . . ?
O18 Cr5 O21 90.4(6) . . ?
O18 Cr5 O22A 90.9(18) . . ?
O19 Cr5 O21 91.2(6) . . ?
O19 Cr5 O22A 88.2(18) . . ?
O20 Cr5 O18 87.6(2) . . ?
O20 Cr5 O19 90.8(2) . . ?
O20 Cr5 O21 175.6(6) . . ?
O20 Cr5 O22A 87.7(18) . . ?
O22 Cr5 O18 86.2(12) . . ?
O22 Cr5 O19 93.0(12) . . ?
O22 Cr5 O20 89.1(12) . . ?
O22 Cr5 O21 86.8(13) . . ?
O21A Cr5 O17 88.3(9) . . ?
O21A Cr5 O18 86.9(12) . . ?
O21A Cr5 O19 94.7(12) . . ?
O21A Cr5 O20 174.1(11) . . ?
O21A Cr5 O22A 94.7(19) . . ?
O13 Cr6 O35 89.6(2) . . ?
O14 Cr6 O13 90.0(2) . . ?
O14 Cr6 O16 178.3(2) . . ?
O14 Cr6 O35 90.9(2) . . ?
O15 Cr6 O13 93.3(2) . . ?
O15 Cr6 O14 89.10(19) . . ?
O15 Cr6 O16 89.34(19) . . ?
O15 Cr6 O35 177.1(2) . . ?
O15 Cr6 O36 87.9(2) . . ?
O16 Cr6 O13 90.8(2) . . ?
O16 Cr6 O35 90.6(2) . . ?
O36 Cr6 O13 178.2(2) . . ?
O36 Cr6 O14 88.8(2) . . ?
O36 Cr6 O16 90.5(2) . . ?
O36 Cr6 O35 89.2(2) . . ?
C7 N1 C8 115.0(6) . . ?
C7 N1 Co1 125.9(5) . . ?
C8 N1 Co1 119.1(5) . . ?
C16 N2 Co6 121.8(4) . . ?
C17 N2 C16 117.0(6) . . ?
C17 N2 Co6 121.2(5) . . ?
C25 N3 Co4 118.8(5) . . ?
C26 N3 C25 118.1(6) . . ?
C26 N3 Co4 123.1(5) . . ?
C34 N4 C35 116.6(6) . . ?
C34 N4 Co6 122.1(4) . . ?
C35 N4 Co6 121.2(4) . . ?
C44 N5 Co3 120.1(2) . . ?
C44 N5 C43 120.0 . . ?
C43 N5 Co3 119.8(2) . . ?
N5 C44 H44 120.0 . . ?
C45 C44 N5 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C41 120.0 . . ?
C41 C45 H45 120.0 . . ?
C45 C41 C40 117.9(4) . . ?
C45 C41 C42 120.0 . . ?
C42 C41 C40 122.1(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
N5 C43 H43 120.0 . . ?
C42 C43 N5 120.0 . . ?
C42 C43 H43 120.0 . . ?
C52 N6 C53 112.9(6) . . ?
C52 N6 Co3 124.5(4) . . ?
C53 N6 Co3 122.4(5) . . ?
C61 N7 Co3 119.5(5) . . ?
C62 N7 C61 115.7(6) . . ?
C62 N7 Co3 124.7(5) . . ?
C70 N8 Co5 118.7(4) . . ?
C71 N8 C70 119.7(6) . . ?
C71 N8 Co5 121.6(5) . . ?
C79 N9 C80 115.9(7) . . ?
C79 N9 Co5 124.9(5) . . ?
C80 N9 Co5 119.1(5) . . ?
C88 N10 C89 113.1(6) . . ?
C88 N10 Co3 123.9(5) . . ?
C89 N10 Co3 123.1(5) . . ?
C106 N12 C107 117.0(7) . . ?
C106 N12 Co5 121.9(5) . . ?
C107 N12 Co5 121.0(5) . . ?
C115 N13 C116 116.4(6) . . ?
C115 N13 Co1 120.4(4) . . ?
C116 N13 Co1 123.0(5) . . ?
C124 N14 Co6 121.2(5) . . ?
C125 N14 C124 114.4(6) . . ?
C125 N14 Co6 124.4(5) . . ?
C133 N15 Co6 123.7(4) . . ?
C134 N15 C133 112.8(6) . . ?
C134 N15 Co6 123.5(5) . . ?
C142 N16 C143 114.3(5) . . ?
C142 N16 Co1 123.3(4) . . ?
C143 N16 Co1 122.3(4) . . ?
C160 N18 Co4 120.5(4) . . ?
C161 N18 C160 115.2(7) . . ?
C161 N18 Co4 124.3(6) . . ?
C169 N19 Co1 119.0(4) . . ?
C170 N19 C169 119.9(5) . . ?
C170 N19 Co1 121.2(4) . . ?
C178 N20 C179 117.3(6) . . ?
C178 N20 Co5 120.4(4) . . ?
C179 N20 Co5 122.2(5) . . ?
C214 N24 Co4 122.5(5) . . ?
C215 N24 C214 117.7(7) . . ?
C215 N24 Co4 119.8(5) . . ?
C2 O1 Cr1 126.5(5) . . ?
C4 O2 Cr1 129.1(4) . . ?
C13 O3 Cr1 126.3(4) . . ?
C11 O4 Cr1 125.8(5) . . ?
C22 O5 Cr3 129.6(5) . . ?
C20 O6 Cr3 127.2(4) . . ?
C31 O7 Cr3 124.3(4) . . ?
C29 O8 Cr3 128.9(5) . . ?
C40 O9 Cr3 127.2(4) . . ?
C38 O10 Cr3 125.4(5) . . ?
C49 O11 Cr4 123.7(4) . . ?
C47 O12 Cr4 127.4(4) . . ?
C56 O13 Cr6 125.5(5) . . ?
C58 O14 Cr6 128.2(4) . . ?
C67 O15 Cr6 128.4(5) . . ?
C65 O16 Cr6 128.2(4) . . ?
C74 O17 Cr5 128.6(6) . . ?
C76 O18 Cr5 122.0(4) . . ?
C83 O19 Cr5 125.7(5) . . ?
C85 O20 Cr5 130.4(5) . . ?
C92 O21 Cr5 123.4(16) . . ?
C94 O22 Cr5 127(2) . . ?
C101 O23 Cr8 128.5(5) . . ?
C103 O24 Cr8 129.8(5) . . ?
C110 O25 Cr8 125.0(5) . . ?
C112 O26 Cr8 125.8(4) . . ?
C119 O27 Cr2 127.6(5) . . ?
C121 O28 Cr2 126.5(4) . . ?
C128 O29 Cr4 124.3(4) . . ?
C130 O30 Cr4 126.9(4) . . ?
C137 O31 Cr2 126.7(4) . . ?
C139 O32 Cr2 125.0(4) . . ?
C155 O35 Cr6 127.4(4) . . ?
C157 O36 Cr6 127.0(4) . . ?
C173 O39 Cr7 127.4(4) . . ?
C175 O40 Cr7 128.4(4) . . ?
C182 O41 Cr4 127.0(4) . . ?
C184 O42 Cr4 119.6(12) . . ?
C191 O43 Cr2 120.7(10) . . ?
C193 O44 Cr2 122.7(16) . . ?
C209 O47 Cr1 126.7(5) . . ?
C211 O48 Cr1 126.7(4) . . ?
C304 O301 C301 109.6(11) . . ?
C305 C306 C307 102.1(8) . . ?
C305 C306 H30O 111.3 . . ?
C305 C306 H30P 111.3 . . ?
C307 C306 H30O 111.3 . . ?
C307 C306 H30P 111.3 . . ?
H30O C306 H30P 109.2 . . ?
C312 O303 C309 116.4(8) . . ?
C313 O304 C316 101.5(13) . . ?
C164 O37 Cr7 123.3(4) . . ?
C166 O38 Cr7 126.2(4) . . ?
N1 Co1 N13 177.5(2) . . ?
N1 Co1 N16 89.1(2) . . ?
N1 Co1 N19 89.45(19) . . ?
N1 Co1 Cl1 88.83(14) . . ?
N1 Co1 Cl2 91.13(14) . . ?
N13 Co1 N19 90.72(19) . . ?
N13 Co1 Cl1 88.68(15) . . ?
N13 Co1 Cl2 91.35(15) . . ?
N16 Co1 N13 90.7(2) . . ?
N16 Co1 N19 178.3(2) . . ?
N16 Co1 Cl1 88.24(16) . . ?
N16 Co1 Cl2 90.09(16) . . ?
N19 Co1 Cl1 90.81(15) . . ?
N19 Co1 Cl2 90.86(15) . . ?
Cl1 Co1 Cl2 178.33(6) . . ?
H20A C208 H20B 109.5 . . ?
H20A C208 H20C 109.5 . . ?
H20B C208 H20C 109.5 . . ?
C209 C208 H20A 109.5 . . ?
C209 C208 H20B 109.5 . . ?
C209 C208 H20C 109.5 . . ?
C210 C209 C208 114.4(8) . . ?
O47 C209 C210 125.6(8) . . ?
O47 C209 C208 119.3(8) . . ?
N11 Co2 Cl3 89.1(2) . . ?
N11 Co2 Cl4 90.4(2) . . ?
N21 Co2 N11 89.4(3) . . ?
N21 Co2 N22 89.9(3) . . ?
N21 Co2 Cl3 90.0(2) . . ?
N21 Co2 Cl4 90.1(2) . . ?
N21 Co2 N23 177.1(3) . . ?
N22 Co2 N11 179.0(3) . . ?
N22 Co2 Cl3 90.2(2) . . ?
N22 Co2 Cl4 90.4(2) . . ?
N22 Co2 N23 90.3(3) . . ?
Cl3 Co2 Cl4 179.39(14) . . ?
N23 Co2 N11 90.4(3) . . ?
N23 Co2 Cl3 87.1(2) . . ?
N23 Co2 Cl4 92.8(2) . . ?
O39 Cr7 O37 92.5(2) . . ?
O40 Cr7 O39 90.3(2) . . ?
O40 Cr7 O37 176.80(18) . . ?
O40 Cr7 O38 87.86(19) . . ?
O40 Cr7 O33 90.6(2) . . ?
O40 Cr7 O34 87.43(19) . . ?
O38 Cr7 O39 90.92(18) . . ?
O38 Cr7 O37 90.52(18) . . ?
O38 Cr7 O33 178.4(2) . . ?
O38 Cr7 O34 88.07(17) . . ?
O33 Cr7 O39 89.49(19) . . ?
O33 Cr7 O37 91.0(2) . . ?
O34 Cr7 O39 177.5(2) . . ?
O34 Cr7 O37 89.8(2) . . ?
O34 Cr7 O33 91.46(18) . . ?
C146 O33 Cr7 127.0(4) . . ?
C148 O34 Cr7 125.1(4) . . ?
H14A C145 H14B 109.5 . . ?
H14A C145 H14C 109.5 . . ?
H14B C145 H14C 109.5 . . ?
C146 C145 H14A 109.5 . . ?
C146 C145 H14B 109.5 . . ?
C146 C145 H14C 109.5 . . ?
O33 C146 C145 116.7(6) . . ?
O33 C146 C147 123.6(6) . . ?
C147 C146 C145 119.7(6) . . ?
C146 C147 H147 116.2 . . ?
C148 C147 C146 127.6(6) . . ?
C148 C147 H147 116.2 . . ?
O34 C148 C147 123.2(6) . . ?
O34 C148 C149 113.4(5) . . ?
C147 C148 C149 123.4(6) . . ?
C150 C149 C148 119.5(5) . . ?
C153 C149 C148 123.5(5) . . ?
C153 C149 C150 117.0(6) . . ?
C149 C150 H150 119.8 . . ?
C151 C150 C149 120.3(6) . . ?
C151 C150 H150 119.8 . . ?
C150 C151 H151 119.1 . . ?
N17 C151 C150 121.8(5) . . ?
N17 C151 H151 119.1 . . ?
C151 N17 Co4 120.6(4) . . ?
C151 N17 C152 118.9(5) . . ?
C152 N17 Co4 120.5(4) . . ?
N17 C152 H152 120.2 . . ?
N17 C152 C153 119.6(6) . . ?
C153 C152 H152 120.2 . . ?
C149 C153 H153 119.0 . . ?
C152 C153 C149 121.9(6) . . ?
C152 C153 H153 119.0 . . ?
O23 Cr8 O24 90.5(2) . . ?
O23 Cr8 O25 88.8(2) . . ?
O23 Cr8 O45 89.2(2) . . ?
O24 Cr8 O45 179.2(2) . . ?
O25 Cr8 O24 90.3(2) . . ?
O25 Cr8 O45 90.5(2) . . ?
O26 Cr8 O23 178.6(2) . . ?
O26 Cr8 O24 88.1(2) . . ?
O26 Cr8 O25 91.0(2) . . ?
O26 Cr8 O45 92.20(19) . . ?
O46 Cr8 O23 93.9(2) . . ?
O46 Cr8 O24 89.7(2) . . ?
O46 Cr8 O25 177.3(2) . . ?
O46 Cr8 O26 86.32(19) . . ?
O46 Cr8 O45 89.5(2) . . ?
C200 O45 Cr8 126.2(5) . . ?
C202 O46 Cr8 127.9(7) . . ?
C1F O46 Cr8 134.0(12) . . ?
H19G C199 H19H 109.5 . . ?
H19G C199 H19I 109.5 . . ?
H19H C199 H19I 109.5 . . ?
C200 C199 H19G 109.5 . . ?
C200 C199 H19H 109.5 . . ?
C200 C199 H19I 109.5 . . ?
O45 C200 C199 116.0(7) . . ?
O45 C200 C201 123.9(10) . . ?
O45 C200 C1G 124(6) . . ?
C201 C200 C199 120.1(10) . . ?
C1G C200 C199 118(6) . . ?
C200 C201 H201 117.5 . . ?
C202 C201 C200 125.1(14) . . ?
C202 C201 H201 117.5 . . ?
O46 C202 C201 124.2(13) . . ?
O46 C202 C203 111.4(11) . . ?
C201 C202 C203 124.4(13) . . ?
C204 C203 C202 124.7(11) . . ?
C204 C203 C207 114.9(10) . . ?
C207 C203 C202 120.4(10) . . ?
C203 C204 H204 118.9 . . ?
C203 C204 C205 122.3(11) . . ?
C205 C204 H204 118.9 . . ?
C204 C205 H205 118.5 . . ?
N23 C205 C204 122.9(10) . . ?
N23 C205 H205 118.5 . . ?
C205 N23 Co2 123.2(7) . . ?
C205 N23 C206 117.3(10) . . ?
C206 N23 Co2 119.5(7) . . ?
N23 C206 H206 119.6 . . ?
N23 C206 C207 120.8(11) . . ?
C207 C206 H206 119.6 . . ?
C203 C207 C206 121.8(11) . . ?
C203 C207 H207 119.1 . . ?
C206 C207 H207 119.1 . . ?
Cl3A Co2A Cl4A 178.7(2) . . ?
N11A Co2A Cl3A 89.6(4) . . ?
N11A Co2A Cl4A 89.1(4) . . ?
N11A Co2A N23A 87.0(5) . . ?
N11A Co2A N21A 92.0(5) . . ?
N11A Co2A N22A 178.3(6) . . ?
N23A Co2A Cl3A 88.7(4) . . ?
N23A Co2A Cl4A 90.9(4) . . ?
N21A Co2A Cl3A 91.3(4) . . ?
N21A Co2A Cl4A 89.0(4) . . ?
N21A Co2A N23A 178.9(6) . . ?
N22A Co2A Cl3A 91.3(4) . . ?
N22A Co2A Cl4A 90.0(4) . . ?
N22A Co2A N23A 91.6(6) . . ?
N22A Co2A N21A 89.5(5) . . ?
C99A C98A H98A 118.1 . . ?
C99A C98A N11A 123.8(16) . . ?
N11A C98A H98A 118.1 . . ?
C98A C99A H99A 117.3 . . ?
C98A C99A C95A 125.4(19) . . ?
C95A C99A H99A 117.3 . . ?
C99A C95A C94A 126.1(19) . . ?
C96A C95A C99A 113.7(17) . . ?
C96A C95A C94A 118.0(19) . . ?
C95A C96A H96A 118.5 . . ?
C97A C96A C95A 123.1(18) . . ?
C97A C96A H96A 118.5 . . ?
C96A C97A H97A 120.2 . . ?
C96A C97A N11A 119.6(17) . . ?
N11A C97A H97A 120.2 . . ?
C98A N11A Co2A 128.6(10) . . ?
C98A N11A C97A 110.9(14) . . ?
C97A N11A Co2A 120.5(11) . . ?
C95A C94A C93A 120(2) . . ?
O22A C94A C95A 114(3) . . ?
O22A C94A C93A 122(3) . . ?
C94A O22A Cr5 125(4) . . ?
C94A C93A H93A 118.7 . . ?
C92A C93A C94A 123(3) . . ?
C92A C93A H93A 118.7 . . ?
O21A C92A C93A 120(3) . . ?
O21A C92A C91A 129(3) . . ?
C91A C92A C93A 99(3) . . ?
C92A O21A Cr5 131(3) . . ?
C92A C91A H91D 109.5 . . ?
C92A C91A H91E 109.5 . . ?
C92A C91A H91F 109.5 . . ?
H91D C91A H91E 109.5 . . ?
H91D C91A H91F 109.5 . . ?
H91E C91A H91F 109.5 . . ?
C1A N23A Co2A 121.7(11) . . ?
C1E N23A Co2A 122.5(10) . . ?
C1E N23A C1A 115.5(14) . . ?
N23A C1A H1AA 118.3 . . ?
C1B C1A N23A 123.5(17) . . ?
C1B C1A H1AA 118.3 . . ?
C1A C1B H1BA 117.7 . . ?
C1A C1B C1C 124.7(16) . . ?
C1C C1B H1BA 117.7 . . ?
C1D C1C C1B 100.5(14) . . ?
C1F C1C C1B 120.6(19) . . ?
C1F C1C C1D 139(2) . . ?
C1C C1D H1D 114.5 . . ?
C1E C1D C1C 131.1(16) . . ?
C1E C1D H1D 114.5 . . ?
N23A C1E H1E 118.4 . . ?
C1D C1E N23A 123.3(16) . . ?
C1D C1E H1E 118.4 . . ?
C1C C1F O46 127(2) . . ?
C1C C1F C1G 117(6) . . ?
C1G C1F O46 115(6) . . ?
C1J N21A Co2A 126.0(12) . . ?
C1J N21A C1K 107.9(15) . . ?
C1K N21A Co2A 125.6(12) . . ?
N21A C1J H1J 115.1 . . ?
N21A C1J C1M 129.8(18) . . ?
C1M C1J H1J 115.1 . . ?
N21A C1K H1K 116.0 . . ?
C1L C1K N21A 127.9(18) . . ?
C1L C1K H1K 116.0 . . ?
C1K C1L H1L 118.7 . . ?
C1K C1L C1N 122.6(19) . . ?
C1N C1L H1L 118.7 . . ?
C1J C1M H1M 121.4 . . ?
C1J C1M C1N 117.1(17) . . ?
C1N C1M H1M 121.4 . . ?
C1L C1N C1M 113.8(17) . . ?
C1L C1N C1O 127.8(19) . . ?
C1O C1N C1M 118.2(17) . . ?
C1N C1O C1P 127(2) . . ?
O42A C1O C1N 116(2) . . ?
O42A C1O C1P 116(2) . . ?
C1O O42A Cr4 138(2) . . ?
C1O C1P H1P 118.7 . . ?
C182 C1P C1O 123(2) . . ?
C182 C1P H1P 118.7 . . ?
C183 C182 C181 127.7(10) . . ?
O41 C182 C183 121.1(9) . . ?
O41 C182 C1P 126.8(12) . . ?
O41 C182 C181 110.8(7) . . ?
C1P C182 C181 118.8(13) . . ?
C182 C181 H18A 109.5 . . ?
C182 C181 H18B 109.5 . . ?
C182 C181 H18C 109.5 . . ?
H18A C181 H18B 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C1S N22A Co2A 122.7(11) . . ?
C1U N22A Co2A 115.8(14) . . ?
C1U N22A C1S 121.0(17) . . ?
N22A C1S H1S 117.8 . . ?
C1T C1S N22A 124.5(16) . . ?
C1T C1S H1S 117.8 . . ?
C1S C1T H1T 121.2 . . ?
C1S C1T C1W 117.6(18) . . ?
C1W C1T H1T 121.2 . . ?
N22A C1U H1U 122.1 . . ?
N22A C1U C1V 115.9(19) . . ?
C1V C1U H1U 122.1 . . ?
C1U C1V H1V 118.7 . . ?
C1W C1V C1U 122.7(16) . . ?
C1W C1V H1V 118.7 . . ?
C1T C1W C1X 110.4(16) . . ?
C1V C1W C1T 116.4(17) . . ?
C1V C1W C1X 132.8(16) . . ?
O44A C1X C1W 124.9(19) . . ?
O44A C1X C1Y 124(2) . . ?
C1Y C1X C1W 110.5(19) . . ?
C1X O44A Cr2 131.4(18) . . ?
C1X C1Y H1Y 120.3 . . ?
C1X C1Y C1Z 119(2) . . ?
C1Z C1Y H1Y 120.3 . . ?
C2A C1Z C1Y 118(3) . . ?
O43A C1Z C1Y 118(2) . . ?
O43A C1Z C2A 118(3) . . ?
C1Z C2A H2AA 109.5 . . ?
C1Z C2A H2AB 109.5 . . ?
C1Z C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1Z O43A Cr2 137(2) . . ?
C200 C1G H1G 116.8 . . ?
C1F C1G C200 126(10) . . ?
C1F C1G H1G 116.8 . . ?

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 174.4(10) . . . . ?
C1 C2 O1 Cr1 -179.7(7) . . . . ?
C2 C3 C4 C5 177.5(9) . . . . ?
C2 C3 C4 O2 -3.3(14) . . . . ?
C3 C2 O1 Cr1 -3.8(12) . . . . ?
C3 C4 C5 C6 5.1(11) . . . . ?
C3 C4 C5 C9 -175.4(8) . . . . ?
C3 C4 O2 Cr1 13.1(9) . . . . ?
C4 C5 C6 C7 -178.8(6) . . . . ?
C4 C5 C9 C8 179.9(7) . . . . ?
C5 C4 O2 Cr1 -167.6(4) . . . . ?
C5 C6 C7 N1 -1.2(11) . . . . ?
C6 C5 C9 C8 -0.6(12) . . . . ?
C6 C7 N1 C8 -0.7(9) . . . . ?
C6 C7 N1 Co1 179.7(5) . . . . ?
C9 C5 C6 C7 1.8(11) . . . . ?
C9 C8 N1 C7 1.8(10) . . . . ?
C9 C8 N1 Co1 -178.5(6) . . . . ?
C10 C11 C12 C13 172.6(8) . . . . ?
C10 C11 O4 Cr1 173.0(6) . . . . ?
C11 C12 C13 C14 -175.7(7) . . . . ?
C11 C12 C13 O3 2.4(12) . . . . ?
C12 C11 O4 Cr1 -7.4(12) . . . . ?
C12 C13 C14 C15 20.7(11) . . . . ?
C12 C13 C14 C18 -163.5(8) . . . . ?
C12 C13 O3 Cr1 15.9(10) . . . . ?
C13 C14 C15 C16 178.9(7) . . . . ?
C13 C14 C18 C17 177.7(7) . . . . ?
C14 C13 O3 Cr1 -165.9(4) . . . . ?
C14 C15 C16 N2 1.6(12) . . . . ?
C15 C14 C18 C17 -6.2(12) . . . . ?
C15 C16 N2 C17 -2.8(11) . . . . ?
C15 C16 N2 Co6 177.9(6) . . . . ?
C18 C14 C15 C16 3.1(11) . . . . ?
C18 C17 N2 C16 -0.5(11) . . . . ?
C18 C17 N2 Co6 178.8(6) . . . . ?
C19 C20 C21 C22 175.8(9) . . . . ?
C19 C20 O6 Cr3 177.5(7) . . . . ?
C20 C21 C22 C23 -179.6(8) . . . . ?
C20 C21 C22 O5 2.2(13) . . . . ?
C21 C20 O6 Cr3 0.9(12) . . . . ?
C21 C22 C23 C24 -167.1(7) . . . . ?
C21 C22 C23 C27 11.8(11) . . . . ?
C21 C22 O5 Cr3 9.6(11) . . . . ?
C22 C23 C24 C25 -179.3(7) . . . . ?
C22 C23 C27 C26 -178.1(7) . . . . ?
C23 C22 O5 Cr3 -168.6(4) . . . . ?
C23 C24 C25 N3 -2.0(11) . . . . ?
C24 C23 C27 C26 0.8(11) . . . . ?
C24 C25 N3 C26 -0.2(10) . . . . ?
C24 C25 N3 Co4 179.5(5) . . . . ?
C27 C23 C24 C25 1.7(11) . . . . ?
C27 C26 N3 C25 2.6(10) . . . . ?
C27 C26 N3 Co4 -177.0(5) . . . . ?
C28 C29 C30 C31 177.9(8) . . . . ?
C28 C29 O8 Cr3 173.0(6) . . . . ?
C29 C30 C31 C32 177.4(7) . . . . ?
C29 C30 C31 O7 -2.7(12) . . . . ?
C30 C29 O8 Cr3 -3.9(12) . . . . ?
C30 C31 C32 C33 -172.5(7) . . . . ?
C30 C31 C32 C36 10.2(11) . . . . ?
C30 C31 O7 Cr3 18.0(10) . . . . ?
C31 C32 C33 C34 -178.7(7) . . . . ?
C31 C32 C36 C35 179.9(7) . . . . ?
C32 C31 O7 Cr3 -162.1(5) . . . . ?
C32 C33 C34 N4 -1.6(14) . . . . ?
C33 C32 C36 C35 2.5(11) . . . . ?
C33 C34 N4 C35 2.6(12) . . . . ?
C33 C34 N4 Co6 179.2(7) . . . . ?
C36 C32 C33 C34 -1.2(12) . . . . ?
C36 C35 N4 C34 -1.0(11) . . . . ?
C36 C35 N4 Co6 -177.6(5) . . . . ?
C37 C38 C39 C40 173.1(7) . . . . ?
C37 C38 O10 Cr3 172.5(5) . . . . ?
C38 C39 C40 C41 -177.6(6) . . . . ?
C38 C39 C40 O9 5.8(11) . . . . ?
C39 C38 O10 Cr3 -4.9(10) . . . . ?
C39 C40 C41 C45 -149.2(6) . . . . ?
C39 C40 C41 C42 30.9(8) . . . . ?
C39 C40 O9 Cr3 12.2(9) . . . . ?
C40 C41 C42 C43 179.9(5) . . . . ?
C46 C47 C48 C49 175.8(9) . . . . ?
C46 C47 O12 Cr4 172.6(6) . . . . ?
C47 C48 C49 C50 178.3(8) . . . . ?
C47 C48 C49 O11 -2.9(14) . . . . ?
C48 C47 O12 Cr4 -10.7(11) . . . . ?
C48 C49 C50 C51 13.8(12) . . . . ?
C48 C49 C50 C54 -165.4(8) . . . . ?
C48 C49 O11 Cr4 16.7(12) . . . . ?
C49 C50 C51 C52 -179.9(8) . . . . ?
C49 C50 C54 C53 176.2(9) . . . . ?
C50 C49 O11 Cr4 -164.4(5) . . . . ?
C50 C51 C52 N6 -0.3(13) . . . . ?
C51 C50 C54 C53 -3.1(14) . . . . ?
C51 C52 N6 C53 4.6(13) . . . . ?
C51 C52 N6 Co3 179.2(7) . . . . ?
C54 C50 C51 C52 -0.6(11) . . . . ?
C54 C53 N6 C52 -8.7(14) . . . . ?
C54 C53 N6 Co3 176.6(8) . . . . ?
C55 C56 C57 C58 175.8(7) . . . . ?
C55 C56 O13 Cr6 176.4(6) . . . . ?
C56 C57 C58 C59 -178.9(7) . . . . ?
C56 C57 C58 O14 0.2(11) . . . . ?
C57 C56 O13 Cr6 -4.3(12) . . . . ?
C57 C58 C59 C60 -175.0(7) . . . . ?
C57 C58 C59 C63 2.8(11) . . . . ?
C57 C58 O14 Cr6 10.8(10) . . . . ?
C58 C59 C60 C61 178.1(7) . . . . ?
C58 C59 C63 C62 178.6(7) . . . . ?
C59 C58 O14 Cr6 -170.1(4) . . . . ?
C59 C60 C61 N7 -1.1(12) . . . . ?
C60 C59 C63 C62 -3.6(11) . . . . ?
C60 C61 N7 C62 5.2(12) . . . . ?
C60 C61 N7 Co3 -178.1(6) . . . . ?
C63 C59 C60 C61 0.2(11) . . . . ?
C63 C62 N7 C61 -9.8(13) . . . . ?
C63 C62 N7 Co3 173.6(7) . . . . ?
C64 C65 C66 C67 172.2(9) . . . . ?
C64 C65 O16 Cr6 174.5(6) . . . . ?
C65 C66 C67 C68 174.6(7) . . . . ?
C65 C66 C67 O15 2.6(14) . . . . ?
C66 C65 O16 Cr6 -11.7(11) . . . . ?
C66 C67 C68 C69 -163.7(9) . . . . ?
C66 C67 C68 C72 28.5(13) . . . . ?
C66 C67 O15 Cr6 9.9(12) . . . . ?
C67 C68 C69 C70 -173.0(9) . . . . ?
C67 C68 C72 C71 174.9(8) . . . . ?
C68 C67 O15 Cr6 -162.2(5) . . . . ?
C68 C69 C70 N8 0.2(16) . . . . ?
C69 C68 C72 C71 6.8(13) . . . . ?
C69 C70 N8 C71 1.2(14) . . . . ?
C69 C70 N8 Co5 -179.2(7) . . . . ?
C72 C68 C69 C70 -4.1(14) . . . . ?
C72 C71 N8 C70 1.6(13) . . . . ?
C72 C71 N8 Co5 -178.0(7) . . . . ?
C73 C74 C75 C76 175.4(14) . . . . ?
C73 C74 O17 Cr5 171.8(9) . . . . ?
C74 C75 C76 C77 -175.2(13) . . . . ?
C74 C75 C76 O18 8(2) . . . . ?
C75 C74 O17 Cr5 -3.4(19) . . . . ?
C75 C76 C77 C78 -163.3(12) . . . . ?
C75 C76 C77 C81 12.7(17) . . . . ?
C75 C76 O18 Cr5 6.0(14) . . . . ?
C76 C77 C78 C79 174.7(11) . . . . ?
C76 C77 C81 C80 -175.7(9) . . . . ?
C77 C76 O18 Cr5 -171.0(6) . . . . ?
C77 C78 C79 N9 1(2) . . . . ?
C78 C77 C81 C80 0.5(15) . . . . ?
C78 C79 N9 C80 0.3(19) . . . . ?
C78 C79 N9 Co5 177.7(11) . . . . ?
C81 C77 C78 C79 -1.5(17) . . . . ?
C81 C80 N9 C79 -1.3(14) . . . . ?
C81 C80 N9 Co5 -178.9(7) . . . . ?
C82 C83 C84 C85 176.4(11) . . . . ?
C82 C83 O19 Cr5 178.4(7) . . . . ?
C83 C84 C85 C86 -177.2(10) . . . . ?
C83 C84 C85 O20 6.8(17) . . . . ?
C84 C83 O19 Cr5 7.4(14) . . . . ?
C84 C85 C86 C87 -174.2(9) . . . . ?
C84 C85 C86 C90 7.9(14) . . . . ?
C84 C85 O20 Cr5 4.4(12) . . . . ?
C85 C86 C87 C88 177.3(7) . . . . ?
C85 C86 C90 C89 -173.9(8) . . . . ?
C86 C85 O20 Cr5 -171.9(5) . . . . ?
C86 C87 C88 N10 2.5(12) . . . . ?
C87 C86 C90 C89 8.3(14) . . . . ?
C87 C88 N10 C89 -3.2(11) . . . . ?
C87 C88 N10 Co3 178.3(6) . . . . ?
C90 C86 C87 C88 -4.8(13) . . . . ?
C90 C89 N10 C88 6.8(12) . . . . ?
C90 C89 N10 Co3 -174.8(7) . . . . ?
C91 C92 C93 C94 177.4(14) . . . . ?
C91 C92 O21 Cr5 160.1(14) . . . . ?
C92 C93 C94 C95 -179.6(17) . . . . ?
C92 C93 C94 O22 16(3) . . . . ?
C93 C92 O21 Cr5 -11(3) . . . . ?
C93 C94 C95 C96 -157.4(11) . . . . ?
C93 C94 C95 C99 25.2(15) . . . . ?
C93 C94 O22 Cr5 6(5) . . . . ?
C94 C95 C96 C97 -177.3(9) . . . . ?
C94 C95 C99 C98 177.5(8) . . . . ?
C95 C94 O22 Cr5 -161(3) . . . . ?
C95 C96 C97 N11 0.0 . . . . ?
C96 C95 C99 C98 0.0 . . . . ?
C96 C97 N11 C98 0.0 . . . . ?
C96 C97 N11 Co2 179.2(6) . . . . ?
C97 N11 C98 C99 0.0 . . . . ?
N11 C98 C99 C95 0.0 . . . . ?
C99 C95 C96 C97 0.0 . . . . ?
C100 C101 C102 C103 173.4(11) . . . . ?
C100 C101 O23 Cr8 -179.1(7) . . . . ?
C101 C102 C103 C104 177.0(10) . . . . ?
C101 C102 C103 O24 -8.0(17) . . . . ?
C102 C101 O23 Cr8 -9.1(16) . . . . ?
C102 C103 C104 C105 -178.5(8) . . . . ?
C102 C103 C104 C108 2.9(14) . . . . ?
C102 C103 O24 Cr8 17.1(13) . . . . ?
C103 C104 C105 C106 178.6(7) . . . . ?
C103 C104 C108 C107 -179.0(10) . . . . ?
C104 C103 O24 Cr8 -168.1(5) . . . . ?
C104 C105 C106 N12 2.6(12) . . . . ?
C105 C104 C108 C107 2.3(16) . . . . ?
C105 C106 N12 C107 -2.0(12) . . . . ?
C105 C106 N12 Co5 179.8(6) . . . . ?
C108 C104 C105 C106 -2.6(11) . . . . ?
C108 C107 N12 C106 1.4(14) . . . . ?
C108 C107 N12 Co5 179.7(9) . . . . ?
C109 C110 C111 C112 172.4(7) . . . . ?
C109 C110 O25 Cr8 174.2(5) . . . . ?
C110 C111 C112 C113 176.5(7) . . . . ?
C110 C111 C112 O26 -4.3(12) . . . . ?
C111 C110 O25 Cr8 -17.0(10) . . . . ?
C111 C112 C113 C114 -164.5(7) . . . . ?
C111 C112 C113 C117 15.9(10) . . . . ?
C111 C112 O26 Cr8 17.2(9) . . . . ?
C112 C113 C114 C115 178.4(7) . . . . ?
C112 C113 C117 C116 -177.2(6) . . . . ?
C113 C112 O26 Cr8 -163.6(4) . . . . ?
C113 C114 C115 N13 -0.7(12) . . . . ?
C114 C113 C117 C116 3.2(10) . . . . ?
C114 C115 N13 C116 2.0(11) . . . . ?
C114 C115 N13 Co1 176.8(6) . . . . ?
C117 C113 C114 C115 -2.0(10) . . . . ?
C117 C116 N13 C115 -0.7(10) . . . . ?
C117 C116 N13 Co1 -175.3(5) . . . . ?
C118 C119 C120 C121 173.6(8) . . . . ?
C118 C119 O27 Cr2 178.5(6) . . . . ?
C119 C120 C121 C122 177.6(7) . . . . ?
C119 C120 C121 O28 -4.2(12) . . . . ?
C120 C119 O27 Cr2 -9.5(10) . . . . ?
C120 C121 C122 C123 -167.1(7) . . . . ?
C120 C121 C122 C126 9.7(10) . . . . ?
C120 C121 O28 Cr2 14.3(9) . . . . ?
C121 C122 C123 C124 176.2(7) . . . . ?
C121 C122 C126 C125 -176.1(7) . . . . ?
C122 C121 O28 Cr2 -167.4(4) . . . . ?
C122 C123 C124 N14 1.9(13) . . . . ?
C123 C122 C126 C125 0.7(11) . . . . ?
C123 C124 N14 C125 -2.6(12) . . . . ?
C123 C124 N14 Co6 177.6(6) . . . . ?
C126 C122 C123 C124 -0.8(11) . . . . ?
C126 C125 N14 C124 2.7(13) . . . . ?
C126 C125 N14 Co6 -177.6(7) . . . . ?
C127 C128 C129 C130 172.9(11) . . . . ?
C127 C128 O29 Cr4 -176.8(8) . . . . ?
C128 C129 C130 C131 179.2(10) . . . . ?
C128 C129 C130 O30 -0.4(17) . . . . ?
C129 C128 O29 Cr4 1.9(17) . . . . ?
C129 C130 C131 C132 -173.0(9) . . . . ?
C129 C130 C131 C135 11.6(14) . . . . ?
C129 C130 O30 Cr4 9.4(13) . . . . ?
C130 C131 C132 C133 -179.9(8) . . . . ?
C130 C131 C135 C134 -174.1(10) . . . . ?
C131 C130 O30 Cr4 -170.2(5) . . . . ?
C131 C132 C133 N15 -2.5(13) . . . . ?
C132 C131 C135 C134 10.1(15) . . . . ?
C132 C133 N15 C134 3.0(11) . . . . ?
C132 C133 N15 Co6 -177.7(6) . . . . ?
C135 C131 C132 C133 -4.0(13) . . . . ?
C135 C134 N15 C133 3.6(14) . . . . ?
C135 C134 N15 Co6 -175.6(9) . . . . ?
C136 C137 C138 C139 172.8(8) . . . . ?
C136 C137 O31 Cr2 177.0(6) . . . . ?
C137 C138 C139 C140 -172.0(8) . . . . ?
C137 C138 C139 O32 6.9(13) . . . . ?
C138 C137 O31 Cr2 4.1(12) . . . . ?
C138 C139 C140 C141 -170.1(8) . . . . ?
C138 C139 C140 C144 8.2(13) . . . . ?
C138 C139 O32 Cr2 10.5(10) . . . . ?
C139 C140 C141 C142 178.0(7) . . . . ?
C139 C140 C144 C143 -178.0(9) . . . . ?
C140 C139 O32 Cr2 -170.5(5) . . . . ?
C140 C141 C142 N16 -1.5(11) . . . . ?
C141 C140 C144 C143 0.4(14) . . . . ?
C141 C142 N16 C143 3.4(11) . . . . ?
C141 C142 N16 Co1 179.8(6) . . . . ?
C144 C140 C141 C142 -0.5(11) . . . . ?
C144 C143 N16 C142 -3.4(14) . . . . ?
C144 C143 N16 Co1 -179.9(8) . . . . ?
C154 C155 C156 C157 172.8(7) . . . . ?
C154 C155 O35 Cr6 172.8(5) . . . . ?
C155 C156 C157 C158 -177.4(6) . . . . ?
C155 C156 C157 O36 2.3(11) . . . . ?
C156 C155 O35 Cr6 -9.5(9) . . . . ?
C156 C157 C158 C159 -161.8(6) . . . . ?
C156 C157 C158 C162 17.3(10) . . . . ?
C156 C157 O36 Cr6 14.5(9) . . . . ?
C157 C158 C159 C160 179.8(6) . . . . ?
C157 C158 C162 C161 178.6(7) . . . . ?
C158 C157 O36 Cr6 -165.8(4) . . . . ?
C158 C159 C160 N18 1.7(11) . . . . ?
C159 C158 C162 C161 -2.2(11) . . . . ?
C159 C160 N18 C161 -2.1(10) . . . . ?
C159 C160 N18 Co4 -179.7(5) . . . . ?
C162 C158 C159 C160 0.5(10) . . . . ?
C162 C161 N18 C160 0.3(11) . . . . ?
C162 C161 N18 Co4 177.8(6) . . . . ?
C163 C164 C165 C166 173.0(6) . . . . ?
C163 C164 O37 Cr7 168.1(5) . . . . ?
C164 C165 C166 C167 -176.2(5) . . . . ?
C164 C165 C166 O38 3.7(9) . . . . ?
C165 C164 O37 Cr7 -16.2(9) . . . . ?
C165 C166 C167 C168 -150.9(6) . . . . ?
C165 C166 C167 C171 30.0(9) . . . . ?
C165 C166 O38 Cr7 15.2(8) . . . . ?
C166 C167 C168 C169 178.0(7) . . . . ?
C166 C167 C171 C170 -178.2(6) . . . . ?
C167 C166 O38 Cr7 -164.8(4) . . . . ?
C167 C168 C169 N19 2.1(12) . . . . ?
C168 C167 C171 C170 2.7(10) . . . . ?
C168 C169 N19 C170 -1.1(12) . . . . ?
C168 C169 N19 Co1 177.7(6) . . . . ?
C171 C167 C168 C169 -2.8(10) . . . . ?
C171 C170 N19 C169 1.0(11) . . . . ?
C171 C170 N19 Co1 -177.9(5) . . . . ?
C172 C173 C174 C175 177.7(7) . . . . ?
C172 C173 O39 Cr7 178.8(5) . . . . ?
C173 C174 C175 C176 175.1(6) . . . . ?
C173 C174 C175 O40 -4.3(10) . . . . ?
C174 C173 O39 Cr7 -1.3(9) . . . . ?
C174 C175 C176 C177 -177.7(6) . . . . ?
C174 C175 C176 C180 4.8(9) . . . . ?
C174 C175 O40 Cr7 13.9(8) . . . . ?
C175 C176 C177 C178 -179.2(6) . . . . ?
C175 C176 C180 C179 -179.5(6) . . . . ?
C176 C175 O40 Cr7 -165.6(4) . . . . ?
C176 C177 C178 N20 -1.7(12) . . . . ?
C177 C176 C180 C179 3.3(10) . . . . ?
C177 C178 N20 C179 3.2(11) . . . . ?
C177 C178 N20 Co5 -179.6(6) . . . . ?
C180 C176 C177 C178 -1.6(10) . . . . ?
C180 C179 N20 C178 -1.5(10) . . . . ?
C180 C179 N20 Co5 -178.6(5) . . . . ?
C183 C184 C185 C186 -166.4(10) . . . . ?
C183 C184 C185 C189 16.6(16) . . . . ?
C183 C184 O42 Cr4 21(2) . . . . ?
C184 C183 C182 O41 -12.3(18) . . . . ?
C184 C183 C182 C181 175.5(13) . . . . ?
C184 C185 C186 C187 -177.0(9) . . . . ?
C184 C185 C189 C188 176.9(9) . . . . ?
C185 C184 O42 Cr4 -163.1(10) . . . . ?
C185 C186 C187 N21 0.0 . . . . ?
C186 C185 C189 C188 0.0 . . . . ?
C186 C187 N21 C188 0.0 . . . . ?
C186 C187 N21 Co2 179.4(5) . . . . ?
C187 N21 C188 C189 0.0 . . . . ?
N21 C188 C189 C185 0.0 . . . . ?
C189 C185 C186 C187 0.0 . . . . ?
C190 C191 C192 C193 -178.9(13) . . . . ?
C190 C191 O43 Cr2 165.4(11) . . . . ?
C191 C192 C193 C194 -174.2(12) . . . . ?
C191 C192 C193 O44 -8(2) . . . . ?
C192 C191 O43 Cr2 -9(2) . . . . ?
C192 C193 C194 C195 -165.0(10) . . . . ?
C192 C193 C194 C198 10.9(16) . . . . ?
C192 C193 O44 Cr2 34(3) . . . . ?
C193 C194 C195 C196 176.2(9) . . . . ?
C193 C194 C198 C197 -175.7(11) . . . . ?
C194 C193 O44 Cr2 -160.4(12) . . . . ?
C194 C195 C196 N22 0.0 . . . . ?
C195 C194 C198 C197 0.0 . . . . ?
C195 C196 N22 C197 0.0 . . . . ?
C195 C196 N22 Co2 177.1(6) . . . . ?
C196 N22 C197 C198 0.0 . . . . ?
N22 C197 C198 C194 0.0 . . . . ?
C198 C194 C195 C196 0.0 . . . . ?
C210 C211 C212 C213 -169.0(8) . . . . ?
C210 C211 C212 C216 12.4(12) . . . . ?
C210 C211 O48 Cr1 17.4(11) . . . . ?
C211 C210 C209 O47 -2.8(19) . . . . ?
C211 C210 C209 C208 -173.6(11) . . . . ?
C211 C212 C213 C214 -179.2(7) . . . . ?
C211 C212 C216 C215 179.7(8) . . . . ?
C212 C211 O48 Cr1 -166.6(5) . . . . ?
C212 C213 C214 N24 -1.5(11) . . . . ?
C213 C212 C216 C215 1.2(11) . . . . ?
C213 C214 N24 C215 2.7(11) . . . . ?
C213 C214 N24 Co4 -179.7(6) . . . . ?
C216 C212 C213 C214 -0.5(10) . . . . ?
C216 C215 N24 C214 -1.9(12) . . . . ?
C216 C215 N24 Co4 -179.6(7) . . . . ?
C301 C302 C303 C304 -1.0(19) . . . . ?
C302 C301 O301 C304 31.0(16) . . . . ?
C302 C303 C304 O301 19(2) . . . . ?
C303 C304 O301 C301 -30.7(16) . . . . ?
C305 O402 C308 C307 37.4(11) . . . . ?
O402 C305 C306 C307 31.2(13) . . . . ?
O402 C308 C307 C306 -16.4(13) . . . . ?
C308 C307 C306 C305 -6.9(14) . . . . ?
C309 C310 C311 C312 17(2) . . . . ?
C310 C309 O303 C312 26.8(15) . . . . ?
C310 C311 C312 O303 0.7(19) . . . . ?
C311 C312 O303 C309 -19.2(17) . . . . ?
C313 C314 C315 C316 22.7(13) . . . . ?
C314 C313 O304 C316 37.5(13) . . . . ?
C314 C315 C316 O304 -3.5(14) . . . . ?
C315 C316 O304 C313 -21.2(14) . . . . ?
Co3 N5 C44 C45 -178.3(3) . . . . ?
Co3 N5 C43 C42 178.3(3) . . . . ?
Co4 N17 C152 C153 -174.0(6) . . . . ?
Cr1 O47 C209 C210 -6.2(17) . . . . ?
Cr1 O47 C209 C208 164.1(9) . . . . ?
Cr4 O41 C182 C183 0.3(13) . . . . ?
Cr4 O41 C182 C1P -28.5(18) . . . . ?
Cr4 O41 C182 C181 173.6(7) . . . . ?
N1 C8 C9 C5 -1.3(12) . . . . ?
N2 C17 C18 C14 5.1(13) . . . . ?
N3 C26 C27 C23 -3.0(11) . . . . ?
N4 C35 C36 C32 -1.6(12) . . . . ?
N5 C44 C45 C41 0.0 . . . . ?
C44 N5 C43 C42 0.0 . . . . ?
C44 C45 C41 C40 -179.9(5) . . . . ?
C44 C45 C41 C42 0.0 . . . . ?
C45 C41 C42 C43 0.0 . . . . ?
C41 C40 O9 Cr3 -164.6(4) . . . . ?
C41 C42 C43 N5 0.0 . . . . ?
C43 N5 C44 C45 0.0 . . . . ?
N6 C53 C54 C50 8.4(17) . . . . ?
N7 C62 C63 C59 9.1(13) . . . . ?
N8 C71 C72 C68 -5.8(14) . . . . ?
N9 C80 C81 C77 0.9(14) . . . . ?
N10 C89 C90 C86 -9.7(15) . . . . ?
N12 C107 C108 C104 -1.8(18) . . . . ?
N13 C116 C117 C113 -2.0(11) . . . . ?
N14 C125 C126 C122 -1.8(13) . . . . ?
N15 C134 C135 C131 -10.5(17) . . . . ?
N16 C143 C144 C140 1.7(16) . . . . ?
N18 C161 C162 C158 1.9(13) . . . . ?
N19 C170 C171 C167 -1.9(11) . . . . ?
N20 C179 C180 C176 -1.7(10) . . . . ?
N24 C215 C216 C212 0.0(13) . . . . ?
O1 C2 C3 C4 -1.3(16) . . . . ?
O2 C4 C5 C6 -174.1(7) . . . . ?
O2 C4 C5 C9 5.3(9) . . . . ?
O3 C13 C14 C15 -157.6(7) . . . . ?
O3 C13 C14 C18 18.3(10) . . . . ?
O4 C11 C12 C13 -7.0(13) . . . . ?
O5 C22 C23 C24 11.2(10) . . . . ?
O5 C22 C23 C27 -169.9(7) . . . . ?
O6 C20 C21 C22 -7.6(14) . . . . ?
O7 C31 C32 C33 7.6(10) . . . . ?
O7 C31 C32 C36 -169.8(7) . . . . ?
O8 C29 C30 C31 -5.2(13) . . . . ?
O9 C40 C41 C45 27.5(6) . . . . ?
O9 C40 C41 C42 -152.4(5) . . . . ?
O10 C38 C39 C40 -9.6(12) . . . . ?
O11 C49 C50 C51 -165.1(7) . . . . ?
O11 C49 C50 C54 15.7(12) . . . . ?
O12 C47 C48 C49 -0.9(13) . . . . ?
O13 C56 C57 C58 -3.6(13) . . . . ?
O14 C58 C59 C60 5.9(10) . . . . ?
O14 C58 C59 C63 -176.4(7) . . . . ?
O15 C67 C68 C69 8.9(12) . . . . ?
O15 C67 C68 C72 -158.8(8) . . . . ?
O16 C65 C66 C67 -1.6(13) . . . . ?
O17 C74 C75 C76 -10(2) . . . . ?
O17 Cr5 O21A C92A -162(4) . . . . ?
O18 C76 C77 C78 14.0(15) . . . . ?
O18 C76 C77 C81 -170.0(9) . . . . ?
O18 Cr5 O21A C92A -69(4) . . . . ?
O19 C83 C84 C85 -13.2(19) . . . . ?
O19 Cr5 O21A C92A 110(4) . . . . ?
O20 C85 C86 C87 2.0(11) . . . . ?
O20 C85 C86 C90 -175.9(8) . . . . ?
O21 C92 C93 C94 -13(4) . . . . ?
O22 C94 C95 C96 9(2) . . . . ?
O22 C94 C95 C99 -169(2) . . . . ?
O23 C101 C102 C103 3.9(18) . . . . ?
O24 C103 C104 C105 6.3(11) . . . . ?
O24 C103 C104 C108 -172.4(9) . . . . ?
O25 C110 C111 C112 4.4(12) . . . . ?
O26 C112 C113 C114 16.3(9) . . . . ?
O26 C112 C113 C117 -163.3(6) . . . . ?
O27 C119 C120 C121 1.5(12) . . . . ?
O28 C121 C122 C123 14.5(9) . . . . ?
O28 C121 C122 C126 -168.7(7) . . . . ?
O28 Cr2 O44 C193 56.3(17) . . . . ?
O29 C128 C129 C130 -6(2) . . . . ?
O30 C130 C131 C132 6.6(12) . . . . ?
O30 C130 C131 C135 -168.8(9) . . . . ?
O31 C137 C138 C139 -14.7(14) . . . . ?
O31 Cr2 O44 C193 -125.0(17) . . . . ?
O32 C139 C140 C141 10.8(10) . . . . ?
O32 C139 C140 C144 -170.8(8) . . . . ?
O32 Cr2 O44 C193 143.3(17) . . . . ?
O35 C155 C156 C157 -4.7(11) . . . . ?
O36 C157 C158 C159 18.5(8) . . . . ?
O36 C157 C158 C162 -162.4(7) . . . . ?
O39 C173 C174 C175 -2.2(11) . . . . ?
O40 C175 C176 C177 1.8(8) . . . . ?
O40 C175 C176 C180 -175.7(6) . . . . ?
O42 C184 C185 C186 17.0(15) . . . . ?
O42 C184 C185 C189 -160.0(10) . . . . ?
O43 C191 C192 C193 -5(2) . . . . ?
O43 Cr2 O44 C193 -36.8(18) . . . . ?
O44 C193 C194 C195 28.1(17) . . . . ?
O44 C193 C194 C198 -155.9(14) . . . . ?
O48 C211 C212 C213 14.7(10) . . . . ?
O48 C211 C212 C216 -163.8(7) . . . . ?
O301 C301 C302 C303 -16.0(18) . . . . ?
C306 C305 O402 C308 -43.8(12) . . . . ?
O303 C309 C310 C311 -25.5(19) . . . . ?
O304 C313 C314 C315 -40.9(14) . . . . ?
O37 C164 C165 C166 -2.6(10) . . . . ?
O38 C166 C167 C168 29.1(8) . . . . ?
O38 C166 C167 C171 -150.0(6) . . . . ?
C209 C210 C211 C212 -179.1(10) . . . . ?
C209 C210 C211 O48 -3.1(16) . . . . ?
Co2 N11 C98 C99 -179.2(6) . . . . ?
Co2 N21 C188 C189 -179.4(5) . . . . ?
Co2 N22 C197 C198 -177.1(6) . . . . ?
Co2 N23 C206 C207 -179.5(3) . . . . ?
Cr7 O33 C146 C145 174.5(6) . . . . ?
Cr7 O33 C146 C147 -6.6(12) . . . . ?
Cr7 O34 C148 C147 14.0(9) . . . . ?
Cr7 O34 C148 C149 -169.3(4) . . . . ?
O33 C146 C147 C148 -0.9(14) . . . . ?
O34 C148 C149 C150 15.9(9) . . . . ?
O34 C148 C149 C153 -168.0(7) . . . . ?
C145 C146 C147 C148 178.0(8) . . . . ?
C146 C147 C148 O34 -3.2(13) . . . . ?
C146 C147 C148 C149 -179.6(8) . . . . ?
C147 C148 C149 C150 -167.3(7) . . . . ?
C147 C148 C149 C153 8.7(11) . . . . ?
C148 C149 C150 C151 177.3(6) . . . . ?
C148 C149 C153 C152 -173.9(7) . . . . ?
C149 C150 C151 N17 0.8(11) . . . . ?
C150 C149 C153 C152 2.2(12) . . . . ?
C150 C151 N17 Co4 177.1(5) . . . . ?
C150 C151 N17 C152 -5.6(11) . . . . ?
C151 N17 C152 C153 8.7(11) . . . . ?
N17 C152 C153 C149 -7.1(12) . . . . ?
C153 C149 C150 C151 1.0(11) . . . . ?
Cr8 O45 C200 C199 167.5(2) . . . . ?
Cr8 O45 C200 C201 -12.6(3) . . . . ?
Cr8 O45 C200 C1G -27(2) . . . . ?
Cr8 O46 C202 C201 13.2(3) . . . . ?
Cr8 O46 C202 C203 -166.8(3) . . . . ?
Cr8 O46 C1F C1C 168(2) . . . . ?
Cr8 O46 C1F C1G -3(5) . . . . ?
O45 C200 C201 C202 0.0(3) . . . . ?
O45 C200 C1G C1F 18(6) . . . . ?
O46 C202 C203 C204 -179.90(16) . . . . ?
O46 C202 C203 C207 0.0(2) . . . . ?
O46 C1F C1G C200 -2(7) . . . . ?
C199 C200 C201 C202 179.95(15) . . . . ?
C199 C200 C1G C1F -177(4) . . . . ?
C200 C201 C202 O46 0.0(3) . . . . ?
C200 C201 C202 C203 179.98(17) . . . . ?
C201 C202 C203 C204 0.1(3) . . . . ?
C201 C202 C203 C207 -179.94(18) . . . . ?
C202 C203 C204 C205 179.96(17) . . . . ?
C202 C203 C207 C206 179.98(17) . . . . ?
C203 C204 C205 N23 0.1(3) . . . . ?
C204 C203 C207 C206 -0.1(3) . . . . ?
C204 C205 N23 Co2 179.5(3) . . . . ?
C204 C205 N23 C206 -0.1(3) . . . . ?
C205 N23 C206 C207 0.0(3) . . . . ?
N23 C206 C207 C203 0.1(3) . . . . ?
C207 C203 C204 C205 0.0(3) . . . . ?
Co2A N23A C1A C1B -171.0(16) . . . . ?
Co2A N23A C1E C1D 167.5(14) . . . . ?
Co2A N21A C1J C1M 174.2(13) . . . . ?
Co2A N21A C1K C1L -166.4(15) . . . . ?
Co2A N22A C1S C1T -170.4(15) . . . . ?
Co2A N22A C1U C1V 174.9(12) . . . . ?
C98A C99A C95A C96A 3(3) . . . . ?
C98A C99A C95A C94A 165(2) . . . . ?
C99A C98A N11A Co2A 162.9(12) . . . . ?
C99A C98A N11A C97A -18(2) . . . . ?
C99A C95A C96A C97A -16(3) . . . . ?
C99A C95A C94A O22A -177(3) . . . . ?
C99A C95A C94A C93A 26(3) . . . . ?
C95A C96A C97A N11A 11(3) . . . . ?
C95A C94A O22A Cr5 -164(3) . . . . ?
C95A C94A C93A C92A 160(3) . . . . ?
C96A C95A C94A O22A -15(4) . . . . ?
C96A C95A C94A C93A -172(2) . . . . ?
C96A C97A N11A Co2A -175.4(15) . . . . ?
C96A C97A N11A C98A 5(2) . . . . ?
N11A C98A C99A C95A 15(3) . . . . ?
C94A C95A C96A C97A -180(2) . . . . ?
C94A C93A C92A O21A 13(6) . . . . ?
C94A C93A C92A C91A 159(3) . . . . ?
O22A Cr5 O21A C92A 22(4) . . . . ?
O22A C94A C93A C92A 5(6) . . . . ?
C93A C94A O22A Cr5 -7(7) . . . . ?
C93A C92A O21A Cr5 -29(6) . . . . ?
C91A C92A O21A Cr5 -164(3) . . . . ?
N23A C1A C1B C1C 7(3) . . . . ?
C1A N23A C1E C1D -7(3) . . . . ?
C1A C1B C1C C1D -13(2) . . . . ?
C1A C1B C1C C1F 162(3) . . . . ?
C1B C1C C1D C1E 10(3) . . . . ?
C1B C1C C1F O46 5(4) . . . . ?
C1B C1C C1F C1G 176(4) . . . . ?
C1C C1D C1E N23A -2(3) . . . . ?
C1C C1F C1G C200 -174(4) . . . . ?
C1D C1C C1F O46 177(2) . . . . ?
C1D C1C C1F C1G -12(6) . . . . ?
C1E N23A C1A C1B 4(3) . . . . ?
C1F C1C C1D C1E -163(3) . . . . ?
N21A C1J C1M C1N -9(2) . . . . ?
N21A C1K C1L C1N -5(3) . . . . ?
C1J N21A C1K C1L 6(2) . . . . ?
C1J C1M C1N C1L 9(2) . . . . ?
C1J C1M C1N C1O -176.1(18) . . . . ?
C1K N21A C1J C1M 2(2) . . . . ?
C1K C1L C1N C1M -3(3) . . . . ?
C1K C1L C1N C1O -177(2) . . . . ?
C1L C1N C1O O42A -6(4) . . . . ?
C1L C1N C1O C1P -179(2) . . . . ?
C1M C1N C1O O42A -180(2) . . . . ?
C1M C1N C1O C1P 7(3) . . . . ?
C1N C1O O42A Cr4 -178(2) . . . . ?
C1N C1O C1P C182 165(2) . . . . ?
C1O C1P C182 O41 25(3) . . . . ?
C1O C1P C182 C181 -178.4(19) . . . . ?
O42A C1O C1P C182 -8(4) . . . . ?
C1P C1O O42A Cr4 -4(5) . . . . ?
C182 C183 C184 C185 -175.1(11) . . . . ?
C182 C183 C184 O42 1(3) . . . . ?
N22A C1S C1T C1W 3(3) . . . . ?
N22A C1U C1V C1W -13(3) . . . . ?
C1S N22A C1U C1V 2(2) . . . . ?
C1S C1T C1W C1V -12(3) . . . . ?
C1S C1T C1W C1X 174.0(18) . . . . ?
C1T C1W C1X O44A -7(3) . . . . ?
C1T C1W C1X C1Y 169(2) . . . . ?
C1U N22A C1S C1T 2(3) . . . . ?
C1U C1V C1W C1T 17(3) . . . . ?
C1U C1V C1W C1X -171.0(19) . . . . ?
C1V C1W C1X O44A -179(2) . . . . ?
C1V C1W C1X C1Y -4(4) . . . . ?
C1W C1X O44A Cr2 178.3(16) . . . . ?
C1W C1X C1Y C1Z -175(3) . . . . ?
C1X C1Y C1Z C2A -169(3) . . . . ?
C1X C1Y C1Z O43A -18(6) . . . . ?
O44A C1X C1Y C1Z 0(5) . . . . ?
C1Y C1X O44A Cr2 4(4) . . . . ?
C1Y C1Z O43A Cr2 40(6) . . . . ?
C2A C1Z O43A Cr2 -170(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.997 -0.150 -0.144 12105.9 4775.7 ?

_shelx_SHELXL_version_number     2014/7
_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_2
_database_code_depnum_ccdc_archive 'CCDC 1457377'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
# local name 2014ncs0599
_audit_creation_date             2016-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C228 H192 Co6 Cr8 N36 O48 S12'
_chemical_formula_sum            'C228 H192 Co6 Cr8 N36 O48 S12'
_chemical_formula_weight         5358.46
_chemical_absolute_configuration ?
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   41.7282(5)
_cell_length_b                   41.7282(5)
_cell_length_c                   30.6665(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     53397.9(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27190
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.8710
_cell_measurement_theta_min      2.0470
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    0.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             10968
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1250
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            135815
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.929
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10340
_reflns_number_total             23556
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus L., Chapuis G. (2007)'
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.021
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.191(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.752
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         23556
_refine_ls_number_restraints     1591
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      0.772
_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)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.809(13) 0.191(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C40-C41
 1.5 with sigma of 0.005
 C38-C39
 1.47 with sigma of 0.005
 C1-C2
 1.51 with sigma of 0.005
 C28-C29
 1.51 with sigma of 0.005
 C3-C4
 1.47 with sigma of 0.005
 C13-C14
 1.47 with sigma of 0.01
 C31-C32
 1.47 with sigma of 0.01
 C18-C17
 1.35 with sigma of 0.01
 C14-C18
 1.35 with sigma of 0.02
 C40-C41
 1.48 with sigma of 0.01
 C22-C23
 1.48 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(N10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.1
Uanis(N9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.1
Uanis(C14) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.1
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30),
  C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C42(H42), C43(H43),
 C44(H44), C45(H45), C48(H48), C51(H51), C52(H52), C53(H53), C54(H54)
7.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C28(H28A,H28B,
 H28C), C37(H37A,H37B,H37C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -1.40911(2) -0.90142(2) -0.57588(2) 0.07421(19) Uani 1 1 d . U . . .
Co2 Co -1.63102(2) -0.86898(2) -0.7500 0.0842(3) Uani 1 2 d S TU P . .
Cr1 Cr -1.24227(2) -0.95763(2) -0.74182(3) 0.0843(3) Uani 1 1 d . U . . .
Cr2 Cr -1.60746(2) -0.90049(2) -0.46466(2) 0.0778(2) Uani 1 1 d . U . . .
S1 S -1.46523(7) -0.96436(6) -0.68499(7) 0.2043(10) Uani 1 1 d . U . . .
S2 S -1.36697(6) -0.83287(8) -0.46191(11) 0.2750(17) Uani 1 1 d . U . . .
S3 S -1.54734(5) -0.95266(5) -0.7500 0.1991(13) Uani 1 2 d S TU P . .
S4 S -1.71756(8) -0.78244(8) -0.7500 0.371(3) Uani 1 2 d S TU P . .
O1 O -1.21326(6) -0.97255(7) -0.78733(11) 0.0812(9) Uani 1 1 d . U . . .
O2 O -1.27173(6) -0.94112(6) -0.78751(10) 0.0617(8) Uani 1 1 d . U . . .
O3 O -1.21883(6) -0.91487(9) -0.74037(9) 0.0829(9) Uani 1 1 d . U . . .
O4 O -1.27277(6) -0.94422(7) -0.69981(8) 0.0627(8) Uani 1 1 d . U . . .
O5 O -1.21443(7) -0.97443(9) -0.69533(10) 0.0926(10) Uani 1 1 d . U . . .
O6 O -1.26691(6) -0.99828(7) -0.74645(11) 0.0874(10) Uani 1 1 d . U . . .
O7 O -1.59547(9) -0.91209(8) -0.40627(9) 0.0939(10) Uani 1 1 d . U . . .
O8 O -1.56187(7) -0.89700(7) -0.48148(8) 0.0671(8) Uani 1 1 d . U . . .
O9 O -1.61065(7) -0.85583(8) -0.44734(10) 0.0885(10) Uani 1 1 d . U . . .
O10 O -1.61811(6) -0.88964(7) -0.52268(8) 0.0691(8) Uani 1 1 d . U . . .
O11 O -1.65458(7) -0.90402(7) -0.45004(9) 0.0817(9) Uani 1 1 d . U . . .
O12 O -1.60646(7) -0.94496(7) -0.48345(8) 0.0705(8) Uani 1 1 d . U . . .
N1 N -1.35485(9) -0.92052(9) -0.89258(13) 0.0752(11) Uani 1 1 d . U . . .
N2 N -1.36536(8) -0.90434(9) -0.61395(12) 0.0738(10) Uani 1 1 d . U . . .
N3 N -1.33145(9) -1.09309(11) -0.73938(12) 0.0812(11) Uani 1 1 d . U . . .
N4 N -1.45180(9) -0.90199(9) -0.53567(13) 0.0847(12) Uani 1 1 d . U . . .
N5 N -1.62399(9) -0.86555(11) -0.67704(11) 0.0819(11) Uani 1 1 d . U . . .
N6 N -1.60490(9) -1.05529(9) -0.54727(11) 0.0703(10) Uani 1 1 d . U . . .
N7 N -1.43235(9) -0.92617(9) -0.62613(13) 0.0721(11) Uani 1 1 d . U . . .
N8 N -1.38542(9) -0.87763(10) -0.52644(13) 0.0874(12) Uani 1 1 d . U . . .
N9 N -1.59626(10) -0.90374(10) -0.7500 0.0837(14) Uani 1 2 d S TU P . .
N10 N -1.66538(12) -0.83462(12) -0.7500 0.1167(19) Uani 1 2 d S TU P . .
C1 C -1.19025(13) -0.99195(16) -0.84894(17) 0.151(3) Uani 1 1 d D U . . .
H1A H -1.1720 -0.9772 -0.8495 0.227 Uiso 1 1 calc GR . . . .
H1B H -1.1952 -0.9989 -0.8787 0.227 Uiso 1 1 calc GR . . . .
H1C H -1.1849 -1.0106 -0.8311 0.227 Uiso 1 1 calc GR . . . .
C2 C -1.21864(11) -0.97539(10) -0.82995(17) 0.0756(13) Uani 1 1 d D U . . .
C3 C -1.24673(11) -0.96686(12) -0.85173(16) 0.1053(17) Uani 1 1 d D U . . .
H3 H -1.2499 -0.9717 -0.8817 0.126 Uiso 1 1 calc R . . . .
C4 C -1.27159(9) -0.94966(9) -0.82559(16) 0.0609(11) Uani 1 1 d D U . . .
C5 C -1.30023(11) -0.93907(11) -0.84957(16) 0.0732(14) Uani 1 1 d . U . . .
C6 C -1.32502(10) -0.92910(10) -0.82652(15) 0.0707(13) Uani 1 1 d . U . . .
H6 H -1.3244 -0.9286 -0.7956 0.085 Uiso 1 1 calc R . . . .
C7 C -1.35377(11) -0.91871(13) -0.85097(16) 0.0948(17) Uani 1 1 d . U . . .
H7 H -1.3717 -0.9106 -0.8355 0.114 Uiso 1 1 calc R . . . .
C8 C -1.33185(12) -0.93127(11) -0.91691(16) 0.0813(15) Uani 1 1 d . U . . .
H8 H -1.3337 -0.9328 -0.9477 0.098 Uiso 1 1 calc R . . . .
C9 C -1.30361(10) -0.94059(9) -0.89432(15) 0.0654(12) Uani 1 1 d . U . . .
H9 H -1.2860 -0.9483 -0.9110 0.078 Uiso 1 1 calc R . . . .
C10 C -1.21043(11) -0.86218(12) -0.72603(19) 0.128(2) Uani 1 1 d . U . . .
H10A H -1.1875 -0.8670 -0.7273 0.192 Uiso 1 1 calc GR . . . .
H10B H -1.2146 -0.8475 -0.7017 0.192 Uiso 1 1 calc GR . . . .
H10C H -1.2171 -0.8521 -0.7534 0.192 Uiso 1 1 calc GR . . . .
C11 C -1.22853(12) -0.89200(13) -0.71956(14) 0.0719(13) Uani 1 1 d . U . . .
C12 C -1.25736(11) -0.89033(11) -0.69506(14) 0.0756(13) Uani 1 1 d . U . . .
H12 H -1.2636 -0.8701 -0.6837 0.091 Uiso 1 1 calc R . . . .
C13 C -1.27673(10) -0.91628(13) -0.68689(13) 0.0619(12) Uani 1 1 d D U . . .
C14 C -1.30654(9) -0.91021(9) -0.66079(10) 0.0395(9) Uani 1 1 d D U . . .
C15 C -1.31401(11) -0.88420(11) -0.63472(13) 0.0764(13) Uani 1 1 d . U . . .
H15 H -1.2986 -0.8676 -0.6316 0.092 Uiso 1 1 calc R . . . .
C16 C -1.34246(11) -0.88134(11) -0.61332(12) 0.0713(13) Uani 1 1 d . U . . .
H16 H -1.3464 -0.8623 -0.5972 0.086 Uiso 1 1 calc R . . . .
C17 C -1.36032(10) -0.92840(10) -0.64111(14) 0.0627(12) Uani 1 1 d D U . . .
H17 H -1.3770 -0.9434 -0.6464 0.075 Uiso 1 1 calc R . . . .
C18 C -1.33133(11) -0.93203(12) -0.66190(14) 0.0870(15) Uani 1 1 d D U . . .
H18 H -1.3281 -0.9511 -0.6783 0.104 Uiso 1 1 calc R . . . .
C19 C -1.19536(12) -1.00841(14) -0.63947(15) 0.129(2) Uani 1 1 d . U . . .
H19A H -1.1744 -1.0128 -0.6526 0.193 Uiso 1 1 calc GR . . . .
H19B H -1.2027 -1.0273 -0.6233 0.193 Uiso 1 1 calc GR . . . .
H19C H -1.1935 -0.9902 -0.6195 0.193 Uiso 1 1 calc GR . . . .
C20 C -1.21893(11) -1.00063(14) -0.67439(17) 0.0951(17) Uani 1 1 d . U . . .
C21 C -1.23777(10) -1.02805(12) -0.68606(13) 0.0825(14) Uani 1 1 d . U . . .
H21 H -1.2345 -1.0489 -0.6745 0.099 Uiso 1 1 calc R . . . .
C22 C -1.26388(11) -1.01978(13) -0.71941(16) 0.0785(14) Uani 1 1 d D U . . .
C23 C -1.28574(10) -1.04962(12) -0.72461(14) 0.0698(12) Uani 1 1 d D U . . .
C24 C -1.28435(11) -1.07662(12) -0.70627(17) 0.0849(16) Uani 1 1 d . U . . .
H24 H -1.2666 -1.0810 -0.6879 0.102 Uiso 1 1 calc R . . . .
C25 C -1.30602(14) -1.09887(13) -0.71119(18) 0.1120(19) Uani 1 1 d . U . . .
H25 H -1.3045 -1.1186 -0.6958 0.134 Uiso 1 1 calc R . . . .
C26 C -1.33531(10) -1.06673(12) -0.75879(14) 0.0663(13) Uani 1 1 d . U . . .
H26 H -1.3541 -1.0622 -0.7752 0.080 Uiso 1 1 calc R . . . .
C27 C -1.31177(12) -1.04574(12) -0.75498(17) 0.1111(19) Uani 1 1 d . U . . .
H27 H -1.3120 -1.0273 -0.7731 0.133 Uiso 1 1 calc R . . . .
C28 C -1.56401(15) -0.93260(12) -0.34556(11) 0.121(2) Uani 1 1 d D U . . .
H28A H -1.5779 -0.9206 -0.3256 0.182 Uiso 1 1 calc GR . . . .
H28B H -1.5416 -0.9296 -0.3371 0.182 Uiso 1 1 calc GR . . . .
H28C H -1.5695 -0.9554 -0.3442 0.182 Uiso 1 1 calc GR . . . .
C29 C -1.56889(14) -0.92043(10) -0.39179(13) 0.0785(14) Uani 1 1 d D U . . .
C30 C -1.54090(14) -0.91875(12) -0.41920(15) 0.1051(17) Uani 1 1 d . U . . .
H30 H -1.5218 -0.9277 -0.4075 0.126 Uiso 1 1 calc R . . . .
C31 C -1.53851(11) -0.90546(10) -0.46102(14) 0.0589(11) Uani 1 1 d D U . . .
C32 C -1.50766(11) -0.90333(9) -0.48606(16) 0.0699(12) Uani 1 1 d D U . . .
C33 C -1.50622(13) -0.89867(14) -0.52910(17) 0.114(2) Uani 1 1 d . U . . .
H33 H -1.5260 -0.8945 -0.5433 0.137 Uiso 1 1 calc R . . . .
C34 C -1.48075(12) -0.89919(12) -0.55417(15) 0.0901(15) Uani 1 1 d . U . . .
H34 H -1.4828 -0.8976 -0.5849 0.108 Uiso 1 1 calc R . . . .
C35 C -1.45365(12) -0.90670(12) -0.49347(18) 0.0947(16) Uani 1 1 d . U . . .
H35 H -1.4340 -0.9092 -0.4782 0.114 Uiso 1 1 calc R . . . .
C36 C -1.47873(12) -0.90828(12) -0.47132(18) 0.0940(16) Uani 1 1 d . U . . .
H36 H -1.4766 -0.9135 -0.4413 0.113 Uiso 1 1 calc R . . . .
C37 C -1.6024(2) -0.79896(13) -0.4567(2) 0.192(3) Uani 1 1 d . U . . .
H37A H -1.6198 -0.7839 -0.4632 0.288 Uiso 1 1 calc GR . . . .
H37B H -1.5823 -0.7909 -0.4690 0.288 Uiso 1 1 calc GR . . . .
H37C H -1.6002 -0.8011 -0.4250 0.288 Uiso 1 1 calc GR . . . .
C38 C -1.60998(17) -0.83129(15) -0.4763(2) 0.133(2) Uani 1 1 d D U . . .
C39 C -1.61466(17) -0.83179(14) -0.5241(2) 0.145(2) Uani 1 1 d D U . . .
H39 H -1.6163 -0.8130 -0.5414 0.174 Uiso 1 1 calc R . . . .
C40 C -1.61644(12) -0.86280(13) -0.54125(14) 0.0900(16) Uani 1 1 d D U . . .
C41 C -1.61906(12) -0.86149(13) -0.59048(14) 0.0978(16) Uani 1 1 d D U . . .
C42 C -1.62562(13) -0.83695(12) -0.61917(19) 0.1052(18) Uani 1 1 d . U . . .
H42 H -1.6276 -0.8165 -0.6058 0.126 Uiso 1 1 calc R . . . .
C43 C -1.62956(12) -0.83658(13) -0.66062(17) 0.0843(15) Uani 1 1 d . U . . .
H43 H -1.6356 -0.8183 -0.6772 0.101 Uiso 1 1 calc R . . . .
C44 C -1.61776(10) -0.89076(12) -0.65391(14) 0.0807(14) Uani 1 1 d . U . . .
H44 H -1.6139 -0.9100 -0.6697 0.097 Uiso 1 1 calc R . . . .
C45 C -1.61618(11) -0.89287(12) -0.61238(13) 0.0854(15) Uani 1 1 d . U . . .
H45 H -1.6134 -0.9125 -0.5972 0.103 Uiso 1 1 calc R . . . .
C46 C -1.70731(11) -0.92333(10) -0.45366(16) 0.0961(17) Uani 1 1 d . U . . .
H46A H -1.7147 -0.9043 -0.4695 0.144 Uiso 1 1 calc GR . . . .
H46B H -1.7104 -0.9201 -0.4223 0.144 Uiso 1 1 calc GR . . . .
H46C H -1.7196 -0.9421 -0.4632 0.144 Uiso 1 1 calc GR . . . .
C47 C -1.67210(12) -0.92869(12) -0.46289(15) 0.0856(15) Uani 1 1 d . U . . .
C48 C -1.66033(10) -0.95545(10) -0.48444(12) 0.0632(12) Uani 1 1 d . U . . .
H48 H -1.6761 -0.9699 -0.4950 0.076 Uiso 1 1 calc R . . . .
C49 C -1.63139(11) -0.96346(11) -0.49216(15) 0.0766(14) Uani 1 1 d . U . . .
C50 C -1.62210(9) -0.99443(11) -0.50726(13) 0.0592(11) Uani 1 1 d . U . . .
C51 C -1.64263(10) -1.02091(10) -0.50879(15) 0.0750(13) Uani 1 1 d . U . . .
H51 H -1.6634 -1.0200 -0.4963 0.090 Uiso 1 1 calc R . . . .
C52 C -1.63120(12) -1.04973(11) -0.52999(15) 0.0764(13) Uani 1 1 d . U . . .
H52 H -1.6461 -1.0670 -0.5308 0.092 Uiso 1 1 calc R . . . .
C53 C -1.58582(11) -1.02938(11) -0.54623(14) 0.0717(13) Uani 1 1 d . U . . .
H53 H -1.5658 -1.0318 -0.5605 0.086 Uiso 1 1 calc R . . . .
C54 C -1.59102(10) -0.99909(11) -0.52718(12) 0.0789(14) Uani 1 1 d . U . . .
H54 H -1.5751 -0.9828 -0.5274 0.095 Uiso 1 1 calc R . . . .
C55 C -1.44778(13) -0.94019(12) -0.64991(18) 0.0833(16) Uani 1 1 d . U . . .
C56 C -1.37614(14) -0.86055(18) -0.4984(2) 0.142(3) Uani 1 1 d . U . . .
C57 C -1.57491(14) -0.92509(14) -0.7500 0.120(3) Uani 1 2 d S TU P . .
C58 C -1.6862(2) -0.8138(2) -0.7500 0.207(5) Uani 1 2 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.222(4) 15_453 ?
Co1 N2 2.170(4) . ?
Co1 N4 2.167(4) . ?
Co1 N6 2.092(4) 3_235 ?
Co1 N7 2.093(4) . ?
Co1 N8 2.064(5) . ?
Co2 N3 2.250(4) 15_453 ?
Co2 N3 2.250(4) 3_235 ?
Co2 N5 2.261(4) . ?
Co2 N5 2.261(4) 16_223 ?
Co2 N9 2.051(6) . ?
Co2 N10 2.027(7) . ?
Cr1 O1 1.950(3) . ?
Cr1 O2 1.987(3) . ?
Cr1 O3 2.035(3) . ?
Cr1 O4 1.895(3) . ?
Cr1 O5 1.968(3) . ?
Cr1 O6 1.989(3) . ?
Cr2 O7 1.921(3) . ?
Cr2 O8 1.976(3) . ?
Cr2 O9 1.942(3) . ?
Cr2 O10 1.889(3) . ?
Cr2 O11 2.022(3) . ?
Cr2 O12 1.943(3) . ?
S1 C55 1.645(6) . ?
S2 C56 1.653(7) . ?
S3 C57 1.627(8) . ?
S4 C58 1.850(12) . ?
O1 C2 1.332(5) . ?
O2 C4 1.221(4) . ?
O3 C11 1.217(5) . ?
O4 C13 1.242(5) . ?
O5 C20 1.282(5) . ?
O6 C22 1.228(5) . ?
O7 C29 1.244(5) . ?
O8 C31 1.212(4) . ?
O9 C38 1.357(6) . ?
O10 C40 1.258(5) . ?
O11 C47 1.323(5) . ?
O12 C49 1.323(5) . ?
N1 Co1 2.223(4) 15_453 ?
N1 C7 1.279(5) . ?
N1 C8 1.296(5) . ?
N2 C16 1.355(5) . ?
N2 C17 1.321(5) . ?
N3 Co2 2.250(4) 3_235 ?
N3 C25 1.390(6) . ?
N3 C26 1.261(5) . ?
N4 C34 1.340(5) . ?
N4 C35 1.311(5) . ?
N5 C43 1.330(5) . ?
N5 C44 1.295(5) . ?
N6 Co1 2.092(4) 3_235 ?
N6 C52 1.241(5) . ?
N6 C53 1.343(5) . ?
N7 C55 1.135(5) . ?
N8 C56 1.182(6) . ?
N9 C57 1.260(8) . ?
N10 C58 1.229(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.490(5) . ?
C2 C3 1.395(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.494(5) . ?
C4 C5 1.471(5) . ?
C5 C6 1.320(5) . ?
C5 C9 1.381(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.480(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.421(5) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C11 1.469(6) . ?
C11 C12 1.420(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(6) . ?
C13 C14 1.501(5) . ?
C14 C15 1.384(5) . ?
C14 C18 1.378(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.376(5) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.490(6) . ?
C20 C21 1.434(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.534(6) . ?
C22 C23 1.552(6) . ?
C23 C24 1.261(5) . ?
C23 C27 1.440(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.305(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.321(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.520(4) . ?
C29 C30 1.441(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(5) . ?
C31 C32 1.501(5) . ?
C32 C33 1.335(5) . ?
C32 C36 1.306(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.312(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.249(6) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.511(7) . ?
C38 C39 1.477(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.399(6) . ?
C40 C41 1.515(4) . ?
C41 C42 1.377(6) . ?
C41 C45 1.476(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.282(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.278(5) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C47 1.513(6) . ?
C47 C48 1.387(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.275(5) . ?
C49 C50 1.427(5) . ?
C50 C51 1.399(5) . ?
C50 C54 1.447(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.448(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.409(5) . ?
C54 H54 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 89.72(15) . 15_453 ?
N4 Co1 N1 94.65(15) . 15_453 ?
N4 Co1 N2 175.63(14) . . ?
N6 Co1 N1 176.10(15) 3_235 15_453 ?
N6 Co1 N2 86.69(14) 3_235 . ?
N6 Co1 N4 88.95(14) 3_235 . ?
N6 Co1 N7 90.70(15) 3_235 . ?
N7 Co1 N1 90.68(15) . 15_453 ?
N7 Co1 N2 88.05(14) . . ?
N7 Co1 N4 91.87(15) . . ?
N8 Co1 N1 90.09(14) . 15_453 ?
N8 Co1 N2 91.11(16) . . ?
N8 Co1 N4 88.90(16) . . ?
N8 Co1 N6 88.48(14) . 3_235 ?
N8 Co1 N7 178.86(16) . . ?
N3 Co2 N3 179.4(2) 15_453 3_235 ?
N3 Co2 N5 89.52(13) 15_453 16_223 ?
N3 Co2 N5 89.52(13) 3_235 . ?
N3 Co2 N5 90.45(14) 15_453 . ?
N3 Co2 N5 90.45(14) 3_235 16_223 ?
N5 Co2 N5 174.6(2) 16_223 . ?
N9 Co2 N3 89.69(11) . 15_453 ?
N9 Co2 N3 89.69(11) . 3_235 ?
N9 Co2 N5 87.31(12) . 16_223 ?
N9 Co2 N5 87.30(12) . . ?
N10 Co2 N3 90.31(11) . 3_235 ?
N10 Co2 N3 90.31(11) . 15_453 ?
N10 Co2 N5 92.69(12) . 16_223 ?
N10 Co2 N5 92.70(12) . . ?
N10 Co2 N9 180.0 . . ?
O1 Cr1 O2 89.42(12) . . ?
O1 Cr1 O3 89.84(13) . . ?
O1 Cr1 O5 92.19(13) . . ?
O1 Cr1 O6 89.86(13) . . ?
O2 Cr1 O3 90.49(11) . . ?
O4 Cr1 O1 176.18(12) . . ?
O4 Cr1 O2 87.80(11) . . ?
O4 Cr1 O3 92.81(13) . . ?
O4 Cr1 O5 90.53(12) . . ?
O4 Cr1 O6 87.32(13) . . ?
O5 Cr1 O2 177.98(13) . . ?
O5 Cr1 O3 90.73(13) . . ?
O5 Cr1 O6 93.04(14) . . ?
O6 Cr1 O2 85.74(12) . . ?
O6 Cr1 O3 176.22(13) . . ?
O7 Cr2 O8 90.64(13) . . ?
O7 Cr2 O9 90.27(14) . . ?
O7 Cr2 O11 91.61(13) . . ?
O7 Cr2 O12 91.72(13) . . ?
O8 Cr2 O11 177.69(12) . . ?
O9 Cr2 O8 93.82(12) . . ?
O9 Cr2 O11 86.71(13) . . ?
O9 Cr2 O12 176.98(14) . . ?
O10 Cr2 O7 178.30(14) . . ?
O10 Cr2 O8 87.88(11) . . ?
O10 Cr2 O9 90.65(13) . . ?
O10 Cr2 O11 89.86(12) . . ?
O10 Cr2 O12 87.41(12) . . ?
O12 Cr2 O8 88.42(11) . . ?
O12 Cr2 O11 90.97(12) . . ?
C2 O1 Cr1 128.8(3) . . ?
C4 O2 Cr1 124.8(3) . . ?
C11 O3 Cr1 122.6(3) . . ?
C13 O4 Cr1 125.7(3) . . ?
C20 O5 Cr1 125.5(3) . . ?
C22 O6 Cr1 121.4(3) . . ?
C29 O7 Cr2 129.4(3) . . ?
C31 O8 Cr2 128.2(3) . . ?
C38 O9 Cr2 122.9(3) . . ?
C40 O10 Cr2 128.8(3) . . ?
C47 O11 Cr2 121.9(3) . . ?
C49 O12 Cr2 126.9(3) . . ?
C7 N1 Co1 116.9(3) . 15_453 ?
C7 N1 C8 124.7(4) . . ?
C8 N1 Co1 118.1(3) . 15_453 ?
C16 N2 Co1 123.1(3) . . ?
C17 N2 Co1 121.0(3) . . ?
C17 N2 C16 115.8(4) . . ?
C25 N3 Co2 119.9(4) . 3_235 ?
C26 N3 Co2 117.2(3) . 3_235 ?
C26 N3 C25 122.9(5) . . ?
C34 N4 Co1 120.0(3) . . ?
C35 N4 Co1 127.7(4) . . ?
C35 N4 C34 112.2(4) . . ?
C43 N5 Co2 114.2(4) . . ?
C44 N5 Co2 121.1(3) . . ?
C44 N5 C43 124.5(4) . . ?
C52 N6 Co1 126.0(3) . 3_235 ?
C52 N6 C53 111.3(4) . . ?
C53 N6 Co1 122.6(3) . 3_235 ?
C55 N7 Co1 171.9(4) . . ?
C56 N8 Co1 168.8(5) . . ?
C57 N9 Co2 180.0(4) . . ?
C58 N10 Co2 180.0(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 106.9(4) . . ?
O1 C2 C3 126.1(4) . . ?
C3 C2 C1 126.8(5) . . ?
C2 C3 H3 121.7 . . ?
C2 C3 C4 116.7(4) . . ?
C4 C3 H3 121.7 . . ?
O2 C4 C3 131.0(4) . . ?
O2 C4 C5 112.7(4) . . ?
C5 C4 C3 116.1(4) . . ?
C6 C5 C4 117.6(4) . . ?
C6 C5 C9 117.8(4) . . ?
C9 C5 C4 124.5(4) . . ?
C5 C6 H6 121.4 . . ?
C5 C6 C7 117.2(4) . . ?
C7 C6 H6 121.4 . . ?
N1 C7 C6 121.1(4) . . ?
N1 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N1 C8 H8 122.3 . . ?
N1 C8 C9 115.3(4) . . ?
C9 C8 H8 122.3 . . ?
C5 C9 C8 123.8(5) . . ?
C5 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
O3 C11 C10 115.0(4) . . ?
O3 C11 C12 126.7(4) . . ?
C12 C11 C10 117.7(5) . . ?
C11 C12 H12 118.1 . . ?
C13 C12 C11 123.8(4) . . ?
C13 C12 H12 118.1 . . ?
O4 C13 C12 127.1(4) . . ?
O4 C13 C14 116.0(4) . . ?
C12 C13 C14 116.9(4) . . ?
C15 C14 C13 128.9(4) . . ?
C15 C14 C18 111.3(4) . . ?
C18 C14 C13 119.8(4) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 C14 122.9(4) . . ?
C16 C15 H15 118.5 . . ?
N2 C16 C15 123.1(4) . . ?
N2 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
N2 C17 H17 119.5 . . ?
N2 C17 C18 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C14 C18 H18 117.4 . . ?
C17 C18 C14 125.2(4) . . ?
C17 C18 H18 117.4 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
O5 C20 C19 116.7(4) . . ?
O5 C20 C21 129.5(4) . . ?
C21 C20 C19 111.6(5) . . ?
C20 C21 H21 123.9 . . ?
C20 C21 C22 112.1(4) . . ?
C22 C21 H21 123.9 . . ?
O6 C22 C21 133.5(4) . . ?
O6 C22 C23 117.1(4) . . ?
C21 C22 C23 107.8(4) . . ?
C24 C23 C22 130.1(5) . . ?
C24 C23 C27 115.1(4) . . ?
C27 C23 C22 114.8(4) . . ?
C23 C24 H24 118.2 . . ?
C23 C24 C25 123.5(5) . . ?
C25 C24 H24 118.2 . . ?
N3 C25 H25 120.7 . . ?
C24 C25 N3 118.5(5) . . ?
C24 C25 H25 120.7 . . ?
N3 C26 H26 121.9 . . ?
N3 C26 C27 116.2(5) . . ?
C27 C26 H26 121.9 . . ?
C23 C27 H27 118.5 . . ?
C26 C27 C23 122.9(5) . . ?
C26 C27 H27 118.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
O7 C29 C28 123.1(5) . . ?
O7 C29 C30 120.1(4) . . ?
C30 C29 C28 116.9(5) . . ?
C29 C30 H30 116.2 . . ?
C31 C30 C29 127.7(5) . . ?
C31 C30 H30 116.2 . . ?
O8 C31 C30 122.1(4) . . ?
O8 C31 C32 114.1(4) . . ?
C30 C31 C32 123.5(4) . . ?
C33 C32 C31 123.6(5) . . ?
C36 C32 C31 127.3(5) . . ?
C36 C32 C33 108.9(5) . . ?
C32 C33 H33 116.1 . . ?
C34 C33 C32 127.8(5) . . ?
C34 C33 H33 116.1 . . ?
N4 C34 H34 120.5 . . ?
C33 C34 N4 118.9(5) . . ?
C33 C34 H34 120.5 . . ?
N4 C35 H35 116.8 . . ?
C36 C35 N4 126.4(5) . . ?
C36 C35 H35 116.8 . . ?
C32 C36 H36 117.3 . . ?
C35 C36 C32 125.3(6) . . ?
C35 C36 H36 117.3 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
O9 C38 C37 114.6(5) . . ?
O9 C38 C39 129.5(5) . . ?
C39 C38 C37 115.9(6) . . ?
C38 C39 H39 123.4 . . ?
C40 C39 C38 113.2(5) . . ?
C40 C39 H39 123.4 . . ?
O10 C40 C39 131.0(4) . . ?
O10 C40 C41 118.6(4) . . ?
C39 C40 C41 110.2(5) . . ?
C42 C41 C40 132.7(5) . . ?
C42 C41 C45 112.6(4) . . ?
C45 C41 C40 114.6(4) . . ?
C41 C42 H42 114.1 . . ?
C43 C42 C41 131.9(6) . . ?
C43 C42 H42 114.1 . . ?
N5 C43 H43 125.0 . . ?
C42 C43 N5 110.0(5) . . ?
C42 C43 H43 125.0 . . ?
N5 C44 H44 116.1 . . ?
C45 C44 N5 127.7(5) . . ?
C45 C44 H44 116.1 . . ?
C41 C45 H45 123.6 . . ?
C44 C45 C41 112.8(4) . . ?
C44 C45 H45 123.6 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
O11 C47 C46 111.5(4) . . ?
O11 C47 C48 124.9(4) . . ?
C48 C47 C46 123.5(4) . . ?
C47 C48 H48 115.3 . . ?
C49 C48 C47 129.4(4) . . ?
C49 C48 H48 115.3 . . ?
O12 C49 C50 112.4(4) . . ?
C48 C49 O12 123.6(4) . . ?
C48 C49 C50 123.7(4) . . ?
C49 C50 C54 120.2(4) . . ?
C51 C50 C49 124.1(4) . . ?
C51 C50 C54 115.4(4) . . ?
C50 C51 H51 121.0 . . ?
C50 C51 C52 118.0(4) . . ?
C52 C51 H51 121.0 . . ?
N6 C52 C51 129.7(4) . . ?
N6 C52 H52 115.2 . . ?
C51 C52 H52 115.2 . . ?
N6 C53 H53 115.1 . . ?
N6 C53 C54 129.8(4) . . ?
C54 C53 H53 115.1 . . ?
C50 C54 H54 122.2 . . ?
C53 C54 C50 115.7(4) . . ?
C53 C54 H54 122.2 . . ?
N7 C55 S1 170.9(5) . . ?
N8 C56 S2 171.7(6) . . ?
N9 C57 S3 180.0(7) . . ?
N10 C58 S4 180.0(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C7 C6 173.4(3) 15_453 . . . ?
Co1 N1 C8 C9 -175.0(3) 15_453 . . . ?
Co1 N2 C16 C15 175.1(3) . . . . ?
Co1 N2 C17 C18 -173.3(3) . . . . ?
Co1 N4 C34 C33 -178.1(4) . . . . ?
Co1 N4 C35 C36 -176.7(4) . . . . ?
Co1 N6 C52 C51 178.6(3) 3_235 . . . ?
Co1 N6 C53 C54 -177.5(4) 3_235 . . . ?
Co2 N3 C25 C24 178.8(4) 3_235 . . . ?
Co2 N3 C26 C27 -174.7(4) 3_235 . . . ?
Co2 N5 C43 C42 178.8(4) . . . . ?
Co2 N5 C44 C45 -172.9(4) . . . . ?
Cr1 O1 C2 C1 -172.5(3) . . . . ?
Cr1 O1 C2 C3 2.6(7) . . . . ?
Cr1 O2 C4 C3 -17.2(6) . . . . ?
Cr1 O2 C4 C5 167.1(3) . . . . ?
Cr1 O3 C11 C10 -173.8(3) . . . . ?
Cr1 O3 C11 C12 -2.9(7) . . . . ?
Cr1 O4 C13 C12 -10.2(6) . . . . ?
Cr1 O4 C13 C14 167.6(2) . . . . ?
Cr1 O5 C20 C19 -178.3(3) . . . . ?
Cr1 O5 C20 C21 20.4(8) . . . . ?
Cr1 O6 C22 C21 -20.1(7) . . . . ?
Cr1 O6 C22 C23 176.4(3) . . . . ?
Cr2 O7 C29 C28 -172.7(3) . . . . ?
Cr2 O7 C29 C30 7.4(7) . . . . ?
Cr2 O8 C31 C30 -2.4(6) . . . . ?
Cr2 O8 C31 C32 172.0(2) . . . . ?
Cr2 O9 C38 C37 -161.8(4) . . . . ?
Cr2 O9 C38 C39 16.3(10) . . . . ?
Cr2 O10 C40 C39 -19.0(9) . . . . ?
Cr2 O10 C40 C41 166.2(3) . . . . ?
Cr2 O11 C47 C46 -171.6(3) . . . . ?
Cr2 O11 C47 C48 4.9(6) . . . . ?
Cr2 O12 C49 C48 -8.5(7) . . . . ?
Cr2 O12 C49 C50 177.1(3) . . . . ?
O1 C2 C3 C4 7.2(7) . . . . ?
O2 Cr1 O4 C13 -78.6(3) . . . . ?
O2 C4 C5 C6 -15.6(6) . . . . ?
O2 C4 C5 C9 168.3(4) . . . . ?
O3 Cr1 O4 C13 11.8(3) . . . . ?
O3 C11 C12 C13 8.7(8) . . . . ?
O4 C13 C14 C15 164.7(4) . . . . ?
O4 C13 C14 C18 -16.8(5) . . . . ?
O5 Cr1 O4 C13 102.5(3) . . . . ?
O5 C20 C21 C22 -22.3(8) . . . . ?
O6 Cr1 O4 C13 -164.4(3) . . . . ?
O6 C22 C23 C24 167.7(5) . . . . ?
O6 C22 C23 C27 -12.7(6) . . . . ?
O7 C29 C30 C31 7.0(8) . . . . ?
O8 Cr2 O10 C40 -74.1(4) . . . . ?
O8 C31 C32 C33 -12.4(7) . . . . ?
O8 C31 C32 C36 173.9(5) . . . . ?
O9 Cr2 O10 C40 19.7(4) . . . . ?
O9 C38 C39 C40 -7.8(11) . . . . ?
O10 C40 C41 C42 162.3(6) . . . . ?
O10 C40 C41 C45 -12.9(7) . . . . ?
O11 Cr2 O10 C40 106.4(4) . . . . ?
O11 C47 C48 C49 7.9(8) . . . . ?
O12 Cr2 O10 C40 -162.6(4) . . . . ?
O12 C49 C50 C51 164.0(4) . . . . ?
O12 C49 C50 C54 -23.6(6) . . . . ?
N1 C8 C9 C5 0.9(7) . . . . ?
N2 C17 C18 C14 -7.3(7) . . . . ?
N3 C26 C27 C23 -10.8(8) . . . . ?
N4 C35 C36 C32 -4.9(10) . . . . ?
N5 C44 C45 C41 -6.0(7) . . . . ?
N6 C53 C54 C50 -3.1(7) . . . . ?
C1 C2 C3 C4 -178.6(5) . . . . ?
C2 C3 C4 O2 0.9(8) . . . . ?
C2 C3 C4 C5 176.4(4) . . . . ?
C3 C4 C5 C6 168.0(4) . . . . ?
C3 C4 C5 C9 -8.0(6) . . . . ?
C4 C5 C6 C7 -179.6(4) . . . . ?
C4 C5 C9 C8 177.8(4) . . . . ?
C5 C6 C7 N1 2.6(7) . . . . ?
C6 C5 C9 C8 1.7(7) . . . . ?
C7 N1 C8 C9 -1.8(7) . . . . ?
C8 N1 C7 C6 0.2(8) . . . . ?
C9 C5 C6 C7 -3.3(7) . . . . ?
C10 C11 C12 C13 179.4(4) . . . . ?
C11 C12 C13 O4 -1.6(7) . . . . ?
C11 C12 C13 C14 -179.4(4) . . . . ?
C12 C13 C14 C15 -17.2(6) . . . . ?
C12 C13 C14 C18 161.2(4) . . . . ?
C13 C14 C15 C16 178.6(4) . . . . ?
C13 C14 C18 C17 -176.8(4) . . . . ?
C14 C15 C16 N2 3.2(7) . . . . ?
C15 C14 C18 C17 1.9(6) . . . . ?
C16 N2 C17 C18 9.8(6) . . . . ?
C17 N2 C16 C15 -8.1(6) . . . . ?
C18 C14 C15 C16 0.1(6) . . . . ?
C19 C20 C21 C22 175.5(4) . . . . ?
C20 C21 C22 O6 23.5(8) . . . . ?
C20 C21 C22 C23 -171.9(4) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C21 C22 C23 C27 179.8(4) . . . . ?
C22 C23 C24 C25 174.3(5) . . . . ?
C22 C23 C27 C26 -169.8(5) . . . . ?
C23 C24 C25 N3 2.5(9) . . . . ?
C24 C23 C27 C26 9.8(8) . . . . ?
C25 N3 C26 C27 7.6(7) . . . . ?
C26 N3 C25 C24 -3.5(7) . . . . ?
C27 C23 C24 C25 -5.3(8) . . . . ?
C28 C29 C30 C31 -172.9(4) . . . . ?
C29 C30 C31 O8 -9.5(8) . . . . ?
C29 C30 C31 C32 176.6(4) . . . . ?
C30 C31 C32 C33 161.9(5) . . . . ?
C30 C31 C32 C36 -11.8(7) . . . . ?
C31 C32 C33 C34 -173.7(5) . . . . ?
C31 C32 C36 C35 178.9(5) . . . . ?
C32 C33 C34 N4 -6.2(10) . . . . ?
C33 C32 C36 C35 4.5(8) . . . . ?
C34 N4 C35 C36 -0.7(8) . . . . ?
C35 N4 C34 C33 5.6(7) . . . . ?
C36 C32 C33 C34 1.0(9) . . . . ?
C37 C38 C39 C40 170.3(6) . . . . ?
C38 C39 C40 O10 8.5(10) . . . . ?
C38 C39 C40 C41 -176.3(5) . . . . ?
C39 C40 C41 C42 -13.5(9) . . . . ?
C39 C40 C41 C45 171.2(5) . . . . ?
C40 C41 C42 C43 -175.4(6) . . . . ?
C40 C41 C45 C44 -178.5(4) . . . . ?
C41 C42 C43 N5 -4.8(9) . . . . ?
C42 C41 C45 C44 5.3(7) . . . . ?
C43 N5 C44 C45 0.9(8) . . . . ?
C44 N5 C43 C42 4.5(7) . . . . ?
C45 C41 C42 C43 0.0(9) . . . . ?
C46 C47 C48 C49 -176.0(5) . . . . ?
C47 C48 C49 O12 -6.3(8) . . . . ?
C47 C48 C49 C50 167.6(5) . . . . ?
C48 C49 C50 C51 -10.5(7) . . . . ?
C48 C49 C50 C54 161.9(4) . . . . ?
C49 C50 C51 C52 172.3(4) . . . . ?
C49 C50 C54 C53 -171.8(4) . . . . ?
C50 C51 C52 N6 1.2(7) . . . . ?
C51 C50 C54 C53 1.3(6) . . . . ?
C52 N6 C53 C54 3.5(7) . . . . ?
C53 N6 C52 C51 -2.4(7) . . . . ?
C54 C50 C51 C52 -0.5(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.525 -0.647 -0.897 34320.4 24983.0 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.809(13)
2 0.191(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_3
_database_code_depnum_ccdc_archive 'CCDC 1457378'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
# eb4223
_audit_creation_date             2015-06-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C216 H216 Cr8 Cu6 N24 O60, 6(O4 S) + solvent'
_chemical_formula_sum            'C216 H216 Cr8 Cu6 N24 O84 S6 + solvent'
_chemical_formula_weight         5481.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H40 N8 O20 Cr Cu S'
_chemical_oxdiff_usercomment     '@ 120 K HOC 94-1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'

_cell_length_a                   28.79166(19)
_cell_length_b                   28.79166(19)
_cell_length_c                   24.4854(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20297.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20361
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      72.4940
_cell_measurement_theta_min      3.8500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.782
_exptl_absorpt_correction_T_max  0.7649
_exptl_absorpt_correction_T_min  0.3701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0647 before and 0.0520 after correction.
The Ratio of minimum to maximum transmission is 0.4839.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5628
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and methanol by solvent layering'
_exptl_crystal_size_max          0.4034
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.0656
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            124342
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         3.070
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -116.00  -21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -38.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00   -3.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  127.0000  153.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   29.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000   90.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   29.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686  -99.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega   25.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -127.0000   77.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
 13 omega   87.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  121.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   90.0000 79

#__ type_ start__ end____ width___ exp.time_
 16 omega   30.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 18 omega   36.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 19 omega   66.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  120.0000 112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0483215000
_diffrn_orient_matrix_UB_12      0.0228221000
_diffrn_orient_matrix_UB_13      -0.0030453000
_diffrn_orient_matrix_UB_21      -0.0229402000
_diffrn_orient_matrix_UB_22      -0.0482872000
_diffrn_orient_matrix_UB_23      0.0028684000
_diffrn_orient_matrix_UB_31      -0.0013058000
_diffrn_orient_matrix_UB_32      0.0033263000
_diffrn_orient_matrix_UB_33      0.0627734000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11352
_reflns_number_total             16958
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         6.622
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.523
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         16958
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.1208
_refine_ls_restrained_S_all      1.547
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3614
_refine_ls_wR_factor_ref         0.3932
_refine_special_details          
;
This structure has been modelled as far as is reasonable and practical, given the poor quality of the data set.  The Shelx weighting scheme could not be optimized. The Cu6Cr8 cage was 

identified easily from the initial structure solution and refines well without restraints.  Overall the cube carries a total charge of 

12+.  This must be balanced by six sulfate anions (only sulfate is possible from the chemical synthesis).  Peaks in a difference map 

corresponding to three inequivalent sulfate anions per asymmetric unit were identitified.  Of these, two are inside the cube (S2 and S3) 

and one (S1) is outside of the cube.  The geometry of the S1 anion is most stable, and S2 and S3 anions were modelled to have similar 

geometry to S1.  S1 and S2 were refined anisotropically with displacement ellipsoid restraints; S3 was refined using an isotropic model. 

Each sulfate anion was modelled as half-occupied, and each anion is disordered around a crystallographic four-fold rotation axis so that 

the charges balance.  Close O...O contacts between sulfate anions are flagged by PLATON; this is inevitable given the disordered nature of 

the anions.  The copper centres are assumed to have axial aqua ligands; H atoms on these ligands were placed for the sake of chemical completeness and do not necessarily correspond to the correct position (H atom location is impossible, especially in this instance as the aqua ligands lie on the crystallographic four fold axis).  

The SQUEEZE routine of PLATON was used to remove remaining electron density.  The amount of density removed per unit cell is 2934 

electrons.  It is not good practice to attempt to ascribe this much electron density to either of the two solvents (methanol and 

dichloromethane) used in the synthesis and crystallization of the compound, as the ratio of solvents cannot be established by any other 

means, so this has not been attempted.

There is a residual peak of around 6.6 electrons located in the centre of the cube.  There is no chemically plausible model for 

this, given the reagents and solvents used.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O16-H16B = O16-H16A
 0.84 with sigma of 0.02
 O17-H17
 0.84 with sigma of 0.02
 O14-H14
 0.84 with sigma of 0.02
 O18-H18 = O15-H15B = O15-H15A = O13-H13
 0.84 with sigma of 0.02
 H14-H14_$1 = H14_$2-H14_$3
 1.35 with sigma of 0.04
 H17_$2-H17_$3 = H17-H17_$1
 1.35 with sigma of 0.04
 C51-C48 \\sim C33-C30
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 S2, O25, O24, O23, O26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1, O19, O22, O20, O21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{S1, O19, O22, O20, O21} sigma for 1-2: 0.02, 1-3: 0.02
as
{S2, O25, O24, O23, O26}
{S1, O19, O22, O20, O21} sigma for 1-2: 0.02, 1-3: 0.02
as
{S3, O27, O30, O28, O29}
5. Others
 Fixed Sof: H13(0.5) H18(0.5) S1(0.5) O19(0.5) O22(0.5) O20(0.5) O21(0.5)
 S2(0.5) O25(0.5) O24(0.5) O23(0.5) O26(0.5) S3(0.5) O27(0.5) O30(0.5) O28(0.5)
 O29(0.5)
6.a Everything fixed:
 H13, H14, H15A, H15B, H16A, H16B, H17, H18
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13A),
 C14(H14A), C16(H16), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
 C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C37(H37), C38(H38), C40(H40),
  C41(H41), C43(H43), C46(H46), C47(H47), C49(H49), C50(H50)
6.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C36(H36A,H36B,
 H36C), C45(H45A,H45B,H45C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2500 0.2500 0.47701(12) 0.0560(7) Uani 1 4 d S T P . .
Cu2 Cu 0.34124(4) 0.49094(5) 0.78838(5) 0.0495(4) Uani 1 1 d . . . . .
Cu3 Cu 0.2500 0.2500 1.10376(11) 0.0467(6) Uani 1 4 d S T P . .
Cr1 Cr 0.12767(4) 0.52466(4) 0.53746(5) 0.0353(3) Uani 1 1 d . . . . .
Cr2 Cr 0.52459(4) 0.37287(4) 1.03950(5) 0.0348(3) Uani 1 1 d . . . . .
O1 O 0.15540(15) 0.46722(15) 0.5130(2) 0.0366(11) Uani 1 1 d . . . . .
O2 O 0.07845(16) 0.51901(18) 0.4824(2) 0.0456(12) Uani 1 1 d . . . . .
O3 O 0.17554(15) 0.52898(16) 0.5922(2) 0.0399(12) Uani 1 1 d . . . . .
O4 O 0.16568(16) 0.56091(18) 0.4872(2) 0.0450(12) Uani 1 1 d . . . . .
O5 O 0.09209(15) 0.48861(15) 0.5893(2) 0.0363(11) Uani 1 1 d . . . . .
O6 O 0.09957(16) 0.58235(16) 0.5661(2) 0.0394(12) Uani 1 1 d . . . . .
O7 O 0.49110(15) 0.40783(15) 0.9847(2) 0.0359(11) Uani 1 1 d . . . . .
O8 O 0.51662(15) 0.42387(17) 1.0917(2) 0.0395(11) Uani 1 1 d . . . . .
O9 O 0.46579(15) 0.34763(16) 1.0633(2) 0.0364(11) Uani 1 1 d . . . . .
O10 O 0.55748(17) 0.33619(19) 1.0943(2) 0.0467(13) Uani 1 1 d . . . . .
O11 O 0.52902(16) 0.32223(16) 0.9871(2) 0.0398(11) Uani 1 1 d . . . . .
O12 O 0.58402(15) 0.39777(17) 1.0134(2) 0.0447(13) Uani 1 1 d . . . . .
O13 O 0.2500 0.2500 0.3787(6) 0.067(3) Uani 1 4 d DS T P . .
H13 H 0.2491 0.2762 0.3635 0.081 Uiso 0.5 1 d D . . . .
O14 O 0.2500 0.2500 0.5911(7) 0.099(6) Uani 1 4 d DS T P . .
H14 H 0.2624 0.2563 0.6208 0.118 Uiso 1 1 d D . . . .
O15 O 0.37241(19) 0.5685(2) 0.7881(2) 0.0568(15) Uani 1 1 d D . . . .
H15A H 0.3879 0.5759 0.7601 0.068 Uiso 1 1 d D . . . .
H15B H 0.3664 0.5855 0.8157 0.068 Uiso 1 1 d D . . . .
O16 O 0.3075(2) 0.4086(3) 0.7895(2) 0.0679(18) Uani 1 1 d D . . . .
H16A H 0.3161 0.3813 0.7768 0.081 Uiso 1 1 d D . . . .
H16B H 0.2819 0.4013 0.8047 0.081 Uiso 1 1 d D . . . .
O17 O 0.2500 0.2500 0.9890(7) 0.095(6) Uani 1 4 d DS T P . .
H17 H 0.2521 0.2678 0.9629 0.114 Uiso 1 1 d D . . . .
O18 O 0.2500 0.2500 1.1986(5) 0.053(3) Uani 1 4 d DS T P . .
H18 H 0.2695 0.2675 1.2151 0.064 Uiso 0.5 1 d D . . . .
N1 N 0.2120(2) 0.3086(2) 0.4784(3) 0.0536(18) Uani 1 1 d . . . . .
N2 N 0.3037(2) 0.5048(3) 0.7208(3) 0.0485(17) Uani 1 1 d . . . . .
N3 N 0.0313(2) 0.39464(19) 0.7405(3) 0.0469(16) Uani 1 1 d . . . . .
N4 N 0.3785(2) 0.4752(2) 0.8548(3) 0.0453(15) Uani 1 1 d . . . . .
N5 N 0.3176(2) 0.26820(19) 1.1005(3) 0.0459(16) Uani 1 1 d . . . . .
N6 N 0.5127(2) 0.2121(2) 0.8354(3) 0.0460(15) Uani 1 1 d . . . . .
C1 C 0.1807(3) 0.3186(3) 0.4410(4) 0.058(2) Uani 1 1 d . . . . .
H1 H 0.1754 0.2966 0.4128 0.070 Uiso 1 1 calc R . . . .
C2 C 0.1554(3) 0.3588(3) 0.4406(4) 0.060(2) Uani 1 1 d . . . . .
H2 H 0.1330 0.3640 0.4127 0.072 Uiso 1 1 calc R . . . .
C3 C 0.1622(2) 0.3913(2) 0.4802(3) 0.0412(17) Uani 1 1 d . . . . .
C4 C 0.1940(3) 0.3816(3) 0.5224(4) 0.0458(18) Uani 1 1 d . . . . .
H4 H 0.1989 0.4028 0.5515 0.055 Uiso 1 1 calc R . . . .
C5 C 0.2180(3) 0.3398(3) 0.5200(4) 0.057(2) Uani 1 1 d . . . . .
H5 H 0.2393 0.3326 0.5483 0.069 Uiso 1 1 calc R . . . .
C6 C 0.1376(2) 0.4374(2) 0.4825(3) 0.0378(16) Uani 1 1 d . . . . .
C7 C 0.0967(3) 0.4426(3) 0.4519(4) 0.059(2) Uani 1 1 d . . . . .
H7 H 0.0864 0.4176 0.4295 0.070 Uiso 1 1 calc R . . . .
C8 C 0.0704(2) 0.4841(3) 0.4535(4) 0.050(2) Uani 1 1 d . . . . .
C9 C 0.0269(3) 0.4852(4) 0.4181(5) 0.074(3) Uani 1 1 d . . . . .
H9A H 0.0334 0.5025 0.3844 0.110 Uiso 1 1 calc GR . . . .
H9B H 0.0017 0.5005 0.4380 0.110 Uiso 1 1 calc GR . . . .
H9C H 0.0177 0.4534 0.4089 0.110 Uiso 1 1 calc GR . . . .
C10 C 0.3197(2) 0.5327(3) 0.6816(4) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.3497 0.5458 0.6859 0.066 Uiso 1 1 calc R . . . .
C11 C 0.2948(2) 0.5434(3) 0.6354(4) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.3081 0.5623 0.6077 0.059 Uiso 1 1 calc R . . . .
C12 C 0.2496(2) 0.5261(2) 0.6297(3) 0.0368(16) Uani 1 1 d . . . . .
C13 C 0.2333(2) 0.4967(3) 0.6711(3) 0.0419(17) Uani 1 1 d . . . . .
H13A H 0.2028 0.4842 0.6688 0.050 Uiso 1 1 calc R . . . .
C14 C 0.2604(3) 0.4860(3) 0.7139(4) 0.052(2) Uani 1 1 d . . . . .
H14A H 0.2492 0.4647 0.7404 0.063 Uiso 1 1 calc R . . . .
C15 C 0.2194(2) 0.5372(2) 0.5831(3) 0.0363(15) Uani 1 1 d . . . . .
C16 C 0.2364(2) 0.5529(3) 0.5339(4) 0.050(2) Uani 1 1 d . . . . .
H16 H 0.2692 0.5547 0.5301 0.060 Uiso 1 1 calc R . . . .
C17 C 0.2091(3) 0.5665(3) 0.4885(3) 0.0461(18) Uani 1 1 d . . . . .
C18 C 0.2316(3) 0.5903(4) 0.4418(4) 0.073(3) Uani 1 1 d . . . . .
H18A H 0.2143 0.6186 0.4330 0.109 Uiso 1 1 calc GR . . . .
H18B H 0.2317 0.5696 0.4100 0.109 Uiso 1 1 calc GR . . . .
H18C H 0.2636 0.5984 0.4516 0.109 Uiso 1 1 calc GR . . . .
C19 C 0.0665(3) 0.3880(3) 0.7037(3) 0.0473(19) Uani 1 1 d . . . . .
H19 H 0.0814 0.3586 0.7014 0.057 Uiso 1 1 calc R . . . .
C20 C 0.0802(3) 0.4232(3) 0.6705(4) 0.050(2) Uani 1 1 d . . . . .
H20 H 0.1041 0.4176 0.6446 0.060 Uiso 1 1 calc R . . . .
C21 C 0.0605(2) 0.4668(2) 0.6733(3) 0.0360(16) Uani 1 1 d . . . . .
C22 C 0.0252(3) 0.4734(2) 0.7118(3) 0.0404(17) Uani 1 1 d . . . . .
H22 H 0.0110 0.5029 0.7157 0.048 Uiso 1 1 calc R . . . .
C23 C 0.0114(3) 0.4365(2) 0.7440(3) 0.0403(16) Uani 1 1 d . . . . .
H23 H -0.0131 0.4411 0.7695 0.048 Uiso 1 1 calc R . . . .
C24 C 0.0763(2) 0.5040(2) 0.6352(3) 0.0360(16) Uani 1 1 d . . . . .
C25 C 0.0730(2) 0.5497(2) 0.6492(3) 0.0372(15) Uani 1 1 d . . . . .
H25 H 0.0635 0.5569 0.6853 0.045 Uiso 1 1 calc R . . . .
C26 C 0.0827(2) 0.5871(2) 0.6134(4) 0.0423(18) Uani 1 1 d . . . . .
C27 C 0.0717(3) 0.6365(3) 0.6307(4) 0.060(2) Uani 1 1 d . . . . .
H27A H 0.0737 0.6389 0.6706 0.090 Uiso 1 1 calc GR . . . .
H27B H 0.0402 0.6446 0.6188 0.090 Uiso 1 1 calc GR . . . .
H27C H 0.0941 0.6578 0.6140 0.090 Uiso 1 1 calc GR . . . .
C28 C 0.3855(3) 0.5063(3) 0.8952(3) 0.0475(19) Uani 1 1 d . . . . .
H28 H 0.3723 0.5364 0.8913 0.057 Uiso 1 1 calc R . . . .
C29 C 0.4110(2) 0.4968(2) 0.9423(3) 0.0398(16) Uani 1 1 d . . . . .
H29 H 0.4139 0.5192 0.9705 0.048 Uiso 1 1 calc R . . . .
C30 C 0.4320(2) 0.4536(2) 0.9467(3) 0.0370(15) Uani 1 1 d D . . . .
C31 C 0.4243(3) 0.4210(3) 0.9050(3) 0.0467(19) Uani 1 1 d . . . . .
H31 H 0.4382 0.3912 0.9072 0.056 Uiso 1 1 calc R . . . .
C32 C 0.3977(3) 0.4317(3) 0.8623(3) 0.0466(18) Uani 1 1 d . . . . .
H32 H 0.3916 0.4083 0.8358 0.056 Uiso 1 1 calc R . . . .
C33 C 0.4621(2) 0.4408(2) 0.9950(3) 0.0308(14) Uani 1 1 d D . . . .
C34 C 0.4572(2) 0.4633(3) 1.0434(3) 0.0421(17) Uani 1 1 d . . . . .
H34 H 0.4328 0.4853 1.0467 0.051 Uiso 1 1 calc R . . . .
C35 C 0.4861(2) 0.4562(3) 1.0890(3) 0.0415(17) Uani 1 1 d . . . . .
C36 C 0.4807(3) 0.4867(3) 1.1380(4) 0.055(2) Uani 1 1 d . . . . .
H36A H 0.4829 0.4678 1.1712 0.083 Uiso 1 1 calc GR . . . .
H36B H 0.4504 0.5021 1.1367 0.083 Uiso 1 1 calc GR . . . .
H36C H 0.5054 0.5101 1.1382 0.083 Uiso 1 1 calc GR . . . .
C37 C 0.3477(3) 0.2546(3) 1.1394(4) 0.056(2) Uani 1 1 d . . . . .
H37 H 0.3367 0.2355 1.1683 0.068 Uiso 1 1 calc R . . . .
C38 C 0.3942(3) 0.2674(3) 1.1388(4) 0.054(2) Uani 1 1 d . . . . .
H38 H 0.4147 0.2568 1.1665 0.065 Uiso 1 1 calc R . . . .
C39 C 0.4101(2) 0.2958(2) 1.0972(3) 0.0423(18) Uani 1 1 d . . . . .
C40 C 0.3797(3) 0.3082(3) 1.0564(4) 0.051(2) Uani 1 1 d . . . . .
H40 H 0.3904 0.3264 1.0266 0.061 Uiso 1 1 calc R . . . .
C41 C 0.3344(3) 0.2948(3) 1.0585(4) 0.050(2) Uani 1 1 d . . . . .
H41 H 0.3140 0.3041 1.0301 0.060 Uiso 1 1 calc R . . . .
C42 C 0.4601(2) 0.3120(3) 1.0940(4) 0.0452(18) Uani 1 1 d . . . . .
C43 C 0.4953(3) 0.2872(4) 1.1192(5) 0.073(3) Uani 1 1 d . . . . .
H43 H 0.4874 0.2589 1.1368 0.088 Uiso 1 1 calc R . . . .
C44 C 0.5416(3) 0.3014(3) 1.1202(4) 0.066(3) Uani 1 1 d . . . . .
C45 C 0.5757(3) 0.2771(5) 1.1551(6) 0.117(6) Uani 1 1 d . . . . .
H45A H 0.5935 0.3000 1.1761 0.176 Uiso 1 1 calc GR . . . .
H45B H 0.5969 0.2590 1.1321 0.176 Uiso 1 1 calc GR . . . .
H45C H 0.5594 0.2562 1.1802 0.176 Uiso 1 1 calc GR . . . .
C46 C 0.4846(3) 0.2286(3) 0.8773(4) 0.056(2) Uani 1 1 d . . . . .
H46 H 0.4544 0.2158 0.8813 0.068 Uiso 1 1 calc R . . . .
C47 C 0.4979(3) 0.2611(3) 0.9116(4) 0.053(2) Uani 1 1 d . . . . .
H47 H 0.4778 0.2705 0.9402 0.064 Uiso 1 1 calc R . . . .
C48 C 0.5421(2) 0.2819(2) 0.9060(3) 0.0415(17) Uani 1 1 d D . . . .
C49 C 0.5703(3) 0.2665(3) 0.8664(4) 0.052(2) Uani 1 1 d . . . . .
H49 H 0.6006 0.2791 0.8623 0.062 Uiso 1 1 calc R . . . .
C50 C 0.5543(3) 0.2307(3) 0.8304(4) 0.051(2) Uani 1 1 d . . . . .
H50 H 0.5741 0.2202 0.8020 0.062 Uiso 1 1 calc R . . . .
C51 C 0.5549(2) 0.3204(2) 0.9465(3) 0.0420(17) Uani 1 1 d D . . . .
C52 C 0.5911(3) 0.3514(3) 0.9328(4) 0.062(3) Uani 1 1 d . . . . .
C53 C 0.6047(3) 0.3867(3) 0.9679(4) 0.055(2) Uani 1 1 d . . . . .
C54 C 0.6469(4) 0.4153(4) 0.9552(6) 0.100(5) Uani 1 1 d . . . . .
H54A H 0.6373 0.4455 0.9406 0.149 Uiso 1 1 calc GR . . . .
H54B H 0.6659 0.3990 0.9281 0.149 Uiso 1 1 calc GR . . . .
H54C H 0.6650 0.4199 0.9887 0.149 Uiso 1 1 calc GR . . . .
S1 S 0.2920(4) 0.3471(3) 1.2882(3) 0.144(4) Uani 0.5 1 d D U . . .
O19 O 0.3296(8) 0.3595(7) 1.3190(8) 0.172(8) Uani 0.5 1 d D U . . .
O22 O 0.2546(8) 0.3313(6) 1.3239(8) 0.156(6) Uani 0.5 1 d D U . . .
O20 O 0.2785(9) 0.3865(6) 1.2552(8) 0.169(8) Uani 0.5 1 d D U . . .
O21 O 0.2978(7) 0.3072(5) 1.2584(8) 0.152(6) Uani 0.5 1 d D U . . .
S2 S 0.3402(3) 0.2909(3) 0.7047(4) 0.137(4) Uani 0.5 1 d D U . . .
O25 O 0.2974(6) 0.2755(7) 0.6930(9) 0.143(6) Uani 0.5 1 d D U . . .
O24 O 0.3593(9) 0.3170(8) 0.6567(10) 0.183(8) Uani 0.5 1 d D U . . .
O23 O 0.3416(8) 0.3183(8) 0.7525(9) 0.165(8) Uani 0.5 1 d D U . . .
O26 O 0.3747(6) 0.2561(6) 0.7029(9) 0.139(7) Uani 0.5 1 d D U . . .
S3 S 0.2093(7) 0.3340(7) 0.8716(7) 0.257(8) Uiso 0.5 1 d D . . . .
O27 O 0.2175(18) 0.3241(16) 0.9234(11) 0.65(7) Uiso 0.5 1 d D . . . .
O30 O 0.2350(12) 0.3013(10) 0.8347(14) 0.234(16) Uiso 0.5 1 d D . . . .
O28 O 0.2192(11) 0.3817(9) 0.8579(14) 0.232(16) Uiso 0.5 1 d D . . . .
O29 O 0.1657(9) 0.3200(10) 0.8512(13) 0.212(14) Uiso 0.5 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O13 2.406(14) . ?
Cu1 O14 2.793(16) . ?
Cu1 N1 2.012(7) 2 ?
Cu1 N1 2.012(7) 3 ?
Cu1 N1 2.012(7) . ?
Cu1 N1 2.012(7) 4 ?
Cu2 O15 2.406(7) . ?
Cu2 O16 2.563(8) . ?
Cu2 N2 2.018(6) . ?
Cu2 N3 2.037(6) 4 ?
Cu2 N4 2.000(7) . ?
Cu2 N6 2.018(6) 2 ?
Cu3 O17 2.810(17) . ?
Cu3 O18 2.323(12) . ?
Cu3 N5 2.018(6) 3 ?
Cu3 N5 2.018(6) 4 ?
Cu3 N5 2.018(6) . ?
Cu3 N5 2.018(6) 2 ?
Cr1 O1 1.931(5) . ?
Cr1 O2 1.963(5) . ?
Cr1 O3 1.927(5) . ?
Cr1 O4 1.950(5) . ?
Cr1 O5 1.933(5) . ?
Cr1 O6 1.976(5) . ?
Cr2 O7 1.935(5) . ?
Cr2 O8 1.960(5) . ?
Cr2 O9 1.933(4) . ?
Cr2 O10 1.953(5) . ?
Cr2 O11 1.947(5) . ?
Cr2 O12 1.962(5) . ?
O1 C6 1.247(8) . ?
O2 C8 1.251(10) . ?
O3 C15 1.303(8) . ?
O4 C17 1.261(9) . ?
O5 C24 1.291(9) . ?
O6 C26 1.263(9) . ?
O7 C33 1.291(8) . ?
O8 C35 1.281(9) . ?
O9 C42 1.282(9) . ?
O10 C44 1.271(10) . ?
O11 C51 1.243(9) . ?
O12 C53 1.302(10) . ?
O13 H13 0.8426 . ?
O14 H14 0.8315 . ?
O15 H15A 0.8450 . ?
O15 H15B 0.8521 . ?
O16 H16A 0.8793 . ?
O16 H16B 0.8516 . ?
O17 H17 0.8229 . ?
O18 H18 0.8546 . ?
N1 C1 1.316(11) . ?
N1 C5 1.369(12) . ?
N2 C10 1.332(10) . ?
N2 C14 1.368(10) . ?
N3 Cu2 2.037(6) 2 ?
N3 C19 1.370(11) . ?
N3 C23 1.338(10) . ?
N4 C28 1.350(10) . ?
N4 C32 1.381(10) . ?
N5 C37 1.346(11) . ?
N5 C41 1.370(10) . ?
N6 Cu2 2.018(6) 4 ?
N6 C46 1.389(10) . ?
N6 C50 1.318(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.368(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.364(12) . ?
C3 C4 1.408(11) . ?
C3 C6 1.505(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.416(11) . ?
C8 C9 1.524(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.374(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(9) . ?
C12 C13 1.402(10) . ?
C12 C15 1.468(10) . ?
C13 H13A 0.9500 . ?
C13 C14 1.344(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.378(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.417(11) . ?
C17 C18 1.481(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.358(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(10) . ?
C21 C22 1.399(10) . ?
C21 C24 1.492(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.416(10) . ?
C26 C27 1.517(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.393(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(10) . ?
C30 C31 1.404(10) . ?
C30 C33 1.510(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.333(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.357(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.409(11) . ?
C35 C36 1.494(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.388(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(11) . ?
C39 C40 1.377(11) . ?
C39 C42 1.514(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.360(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.395(11) . ?
C44 C45 1.477(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.313(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.415(10) . ?
C48 C49 1.341(10) . ?
C48 C51 1.530(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.433(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.413(11) . ?
C52 C53 1.388(11) . ?
C53 C54 1.500(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
S1 O19 1.366(17) . ?
S1 O22 1.46(2) . ?
S1 O20 1.446(16) . ?
S1 O21 1.372(17) . ?
S2 O25 1.339(17) . ?
S2 O24 1.50(2) . ?
S2 O23 1.414(17) . ?
S2 O26 1.412(16) . ?
S3 O27 1.32(2) . ?
S3 O30 1.50(2) . ?
S3 O28 1.44(2) . ?
S3 O29 1.410(19) . ?

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
O13 Cu1 O14 180.0 . . ?
N1 Cu1 O13 90.9(2) . . ?
N1 Cu1 O13 90.9(2) 3 . ?
N1 Cu1 O13 90.9(2) 2 . ?
N1 Cu1 O13 90.9(2) 4 . ?
N1 Cu1 O14 89.1(2) 4 . ?
N1 Cu1 O14 89.1(2) 3 . ?
N1 Cu1 O14 89.1(2) . . ?
N1 Cu1 O14 89.1(2) 2 . ?
N1 Cu1 N1 178.1(5) . 3 ?
N1 Cu1 N1 89.982(10) . 4 ?
N1 Cu1 N1 89.984(9) 4 3 ?
N1 Cu1 N1 178.1(5) 4 2 ?
N1 Cu1 N1 89.987(9) . 2 ?
N1 Cu1 N1 89.984(9) 2 3 ?
O15 Cu2 O16 179.4(2) . . ?
N2 Cu2 O15 90.8(3) . . ?
N2 Cu2 O16 89.4(3) . . ?
N2 Cu2 N3 89.7(3) . 4 ?
N2 Cu2 N6 90.0(3) . 2 ?
N3 Cu2 O15 90.5(2) 4 . ?
N3 Cu2 O16 90.1(2) 4 . ?
N4 Cu2 O15 90.7(2) . . ?
N4 Cu2 O16 89.1(2) . . ?
N4 Cu2 N2 178.3(3) . . ?
N4 Cu2 N3 89.6(2) . 4 ?
N4 Cu2 N6 90.8(2) . 2 ?
N6 Cu2 O15 89.9(2) 2 . ?
N6 Cu2 O16 89.6(2) 2 . ?
N6 Cu2 N3 179.5(3) 2 4 ?
O18 Cu3 O17 180.0 . . ?
N5 Cu3 O17 87.7(2) . . ?
N5 Cu3 O17 87.7(2) 4 . ?
N5 Cu3 O17 87.7(2) 2 . ?
N5 Cu3 O17 87.7(2) 3 . ?
N5 Cu3 O18 92.3(2) . . ?
N5 Cu3 O18 92.3(2) 3 . ?
N5 Cu3 O18 92.3(2) 2 . ?
N5 Cu3 O18 92.3(2) 4 . ?
N5 Cu3 N5 89.91(2) 3 4 ?
N5 Cu3 N5 89.907(19) . 4 ?
N5 Cu3 N5 89.911(19) 3 2 ?
N5 Cu3 N5 175.5(4) . 3 ?
N5 Cu3 N5 175.5(4) 4 2 ?
N5 Cu3 N5 89.91(2) . 2 ?
O1 Cr1 O2 90.8(2) . . ?
O1 Cr1 O4 91.8(2) . . ?
O1 Cr1 O5 87.9(2) . . ?
O1 Cr1 O6 177.2(2) . . ?
O2 Cr1 O6 91.0(2) . . ?
O3 Cr1 O1 88.6(2) . . ?
O3 Cr1 O2 178.8(2) . . ?
O3 Cr1 O4 90.2(2) . . ?
O3 Cr1 O5 87.5(2) . . ?
O3 Cr1 O6 89.5(2) . . ?
O4 Cr1 O2 90.9(2) . . ?
O4 Cr1 O6 90.3(2) . . ?
O5 Cr1 O2 91.4(2) . . ?
O5 Cr1 O4 177.7(2) . . ?
O5 Cr1 O6 90.1(2) . . ?
O7 Cr2 O8 90.2(2) . . ?
O7 Cr2 O10 178.5(2) . . ?
O7 Cr2 O11 88.0(2) . . ?
O7 Cr2 O12 91.1(2) . . ?
O8 Cr2 O12 92.3(2) . . ?
O9 Cr2 O7 88.21(19) . . ?
O9 Cr2 O8 89.0(2) . . ?
O9 Cr2 O10 90.8(2) . . ?
O9 Cr2 O11 88.6(2) . . ?
O9 Cr2 O12 178.5(2) . . ?
O10 Cr2 O8 90.8(2) . . ?
O10 Cr2 O12 89.9(2) . . ?
O11 Cr2 O8 177.0(2) . . ?
O11 Cr2 O10 90.9(2) . . ?
O11 Cr2 O12 90.1(2) . . ?
C6 O1 Cr1 127.2(4) . . ?
C8 O2 Cr1 126.1(5) . . ?
C15 O3 Cr1 125.8(5) . . ?
C17 O4 Cr1 127.5(5) . . ?
C24 O5 Cr1 125.1(4) . . ?
C26 O6 Cr1 125.0(4) . . ?
C33 O7 Cr2 124.7(5) . . ?
C35 O8 Cr2 126.3(5) . . ?
C42 O9 Cr2 126.2(4) . . ?
C44 O10 Cr2 126.5(5) . . ?
C51 O11 Cr2 126.8(4) . . ?
C53 O12 Cr2 126.0(5) . . ?
Cu1 O13 H13 116.4 . . ?
Cu1 O14 H14 151.2 . . ?
Cu2 O15 H15A 115.7 . . ?
Cu2 O15 H15B 117.0 . . ?
H15A O15 H15B 127.4 . . ?
Cu2 O16 H16A 135.6 . . ?
Cu2 O16 H16B 124.1 . . ?
H16A O16 H16B 100.2 . . ?
Cu3 O17 H17 141.1 . . ?
Cu3 O18 H18 118.2 . . ?
C1 N1 Cu1 122.9(6) . . ?
C1 N1 C5 117.4(7) . . ?
C5 N1 Cu1 119.7(5) . . ?
C10 N2 Cu2 121.6(5) . . ?
C10 N2 C14 117.7(7) . . ?
C14 N2 Cu2 120.6(5) . . ?
C19 N3 Cu2 120.4(5) . 2 ?
C23 N3 Cu2 120.6(5) . 2 ?
C23 N3 C19 119.1(6) . . ?
C28 N4 Cu2 121.7(5) . . ?
C28 N4 C32 116.4(7) . . ?
C32 N4 Cu2 121.9(6) . . ?
C37 N5 Cu3 121.2(5) . . ?
C37 N5 C41 117.8(6) . . ?
C41 N5 Cu3 121.1(5) . . ?
C46 N6 Cu2 120.1(5) . 4 ?
C50 N6 Cu2 122.5(6) . 4 ?
C50 N6 C46 117.2(7) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(8) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(8) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 118.6(7) . . ?
C2 C3 C6 124.4(7) . . ?
C4 C3 C6 117.0(7) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 C3 117.7(8) . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 122.6(8) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
O1 C6 C3 115.8(6) . . ?
O1 C6 C7 126.3(7) . . ?
C7 C6 C3 117.8(7) . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.4(7) . . ?
C8 C7 H7 119.3 . . ?
O2 C8 C7 126.6(7) . . ?
O2 C8 C9 117.2(7) . . ?
C7 C8 C9 116.2(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C11 123.2(7) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(7) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 116.9(7) . . ?
C11 C12 C15 123.5(7) . . ?
C13 C12 C15 119.6(6) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 C12 120.6(7) . . ?
C14 C13 H13A 119.7 . . ?
N2 C14 H14A 118.9 . . ?
C13 C14 N2 122.2(7) . . ?
C13 C14 H14A 118.9 . . ?
O3 C15 C12 113.7(6) . . ?
O3 C15 C16 123.6(6) . . ?
C16 C15 C12 122.6(6) . . ?
C15 C16 H16 117.3 . . ?
C15 C16 C17 125.5(7) . . ?
C17 C16 H16 117.3 . . ?
O4 C17 C16 122.3(7) . . ?
O4 C17 C18 118.2(7) . . ?
C16 C17 C18 119.4(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19 119.8 . . ?
C20 C19 N3 120.3(7) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(8) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 117.2(7) . . ?
C20 C21 C24 119.8(7) . . ?
C22 C21 C24 123.0(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(7) . . ?
C23 C22 H22 120.3 . . ?
N3 C23 C22 122.1(7) . . ?
N3 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
O5 C24 C21 113.9(6) . . ?
O5 C24 C25 125.0(6) . . ?
C25 C24 C21 121.1(7) . . ?
C24 C25 H25 117.8 . . ?
C24 C25 C26 124.5(7) . . ?
C26 C25 H25 117.8 . . ?
O6 C26 C25 124.0(7) . . ?
O6 C26 C27 116.0(7) . . ?
C25 C26 C27 120.0(8) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28 118.1 . . ?
N4 C28 C29 123.7(7) . . ?
C29 C28 H28 118.1 . . ?
C28 C29 H29 120.9 . . ?
C30 C29 C28 118.1(7) . . ?
C30 C29 H29 120.9 . . ?
C29 C30 C31 118.1(7) . . ?
C29 C30 C33 122.0(6) . . ?
C31 C30 C33 119.9(6) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(7) . . ?
C32 C31 H31 119.7 . . ?
N4 C32 H32 118.6 . . ?
C31 C32 N4 122.9(8) . . ?
C31 C32 H32 118.6 . . ?
O7 C33 C30 113.3(6) . . ?
O7 C33 C34 126.1(6) . . ?
C34 C33 C30 120.6(6) . . ?
C33 C34 H34 117.9 . . ?
C33 C34 C35 124.2(6) . . ?
C35 C34 H34 117.9 . . ?
O8 C35 C34 123.4(7) . . ?
O8 C35 C36 117.2(7) . . ?
C34 C35 C36 119.3(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 H37 118.8 . . ?
N5 C37 C38 122.5(8) . . ?
C38 C37 H37 118.8 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.9(8) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 C42 122.4(7) . . ?
C40 C39 C38 118.5(7) . . ?
C40 C39 C42 119.1(7) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(8) . . ?
C41 C40 H40 119.7 . . ?
N5 C41 H41 119.1 . . ?
C40 C41 N5 121.7(8) . . ?
C40 C41 H41 119.1 . . ?
O9 C42 C39 113.6(6) . . ?
O9 C42 C43 125.4(7) . . ?
C43 C42 C39 120.9(7) . . ?
C42 C43 H43 118.0 . . ?
C42 C43 C44 123.9(8) . . ?
C44 C43 H43 118.0 . . ?
O10 C44 C43 124.4(8) . . ?
O10 C44 C45 115.0(8) . . ?
C43 C44 C45 120.5(8) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 H46 118.4 . . ?
C47 C46 N6 123.1(8) . . ?
C47 C46 H46 118.4 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(8) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C51 117.4(7) . . ?
C49 C48 C47 118.3(7) . . ?
C49 C48 C51 124.2(7) . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.2(7) . . ?
C50 C49 H49 120.4 . . ?
N6 C50 C49 121.9(7) . . ?
N6 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
O11 C51 C48 113.9(6) . . ?
O11 C51 C52 127.2(7) . . ?
C52 C51 C48 118.8(7) . . ?
C53 C52 C51 121.6(8) . . ?
O12 C53 C52 125.5(7) . . ?
O12 C53 C54 114.5(7) . . ?
C52 C53 C54 120.1(8) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O19 S1 O22 109.5(12) . . ?
O19 S1 O20 108.5(11) . . ?
O19 S1 O21 114.6(14) . . ?
O20 S1 O22 112.4(14) . . ?
O21 S1 O22 98.4(11) . . ?
O21 S1 O20 113.1(11) . . ?
O25 S2 O24 109.7(13) . . ?
O25 S2 O23 112.9(14) . . ?
O25 S2 O26 113.9(12) . . ?
O23 S2 O24 111.1(14) . . ?
O26 S2 O24 94.1(13) . . ?
O26 S2 O23 113.7(11) . . ?
O27 S3 O30 110.8(18) . . ?
O27 S3 O28 113.1(18) . . ?
O27 S3 O29 115.8(19) . . ?
O28 S3 O30 111.2(16) . . ?
O29 S3 O30 92.7(14) . . ?
O29 S3 O28 111.5(16) . . ?

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
Cu1 N1 C1 C2 -178.4(8) . . . . ?
Cu1 N1 C5 C4 177.9(6) . . . . ?
Cu2 N2 C10 C11 -179.1(7) . . . . ?
Cu2 N2 C14 C13 175.9(7) . . . . ?
Cu2 N3 C19 C20 177.8(6) 2 . . . ?
Cu2 N3 C23 C22 -179.3(5) 2 . . . ?
Cu2 N4 C28 C29 179.7(5) . . . . ?
Cu2 N4 C32 C31 176.8(6) . . . . ?
Cu2 N6 C46 C47 175.4(8) 4 . . . ?
Cu2 N6 C50 C49 -175.8(6) 4 . . . ?
Cu3 N5 C37 C38 -178.6(7) . . . . ?
Cu3 N5 C41 C40 178.4(6) . . . . ?
Cr1 O1 C6 C3 -166.6(5) . . . . ?
Cr1 O1 C6 C7 11.5(12) . . . . ?
Cr1 O2 C8 C7 -4.5(14) . . . . ?
Cr1 O2 C8 C9 173.0(7) . . . . ?
Cr1 O3 C15 C12 -164.2(4) . . . . ?
Cr1 O3 C15 C16 13.0(10) . . . . ?
Cr1 O4 C17 C16 -11.3(12) . . . . ?
Cr1 O4 C17 C18 171.9(7) . . . . ?
Cr1 O5 C24 C21 -165.6(4) . . . . ?
Cr1 O5 C24 C25 15.4(9) . . . . ?
Cr1 O6 C26 C25 -13.2(10) . . . . ?
Cr1 O6 C26 C27 168.4(5) . . . . ?
Cr2 O7 C33 C30 -165.1(4) . . . . ?
Cr2 O7 C33 C34 15.0(9) . . . . ?
Cr2 O8 C35 C34 -9.0(10) . . . . ?
Cr2 O8 C35 C36 169.5(5) . . . . ?
Cr2 O9 C42 C39 -169.7(5) . . . . ?
Cr2 O9 C42 C43 5.4(13) . . . . ?
Cr2 O10 C44 C43 -9.3(16) . . . . ?
Cr2 O10 C44 C45 173.8(9) . . . . ?
Cr2 O11 C51 C48 -165.9(5) . . . . ?
Cr2 O11 C51 C52 9.0(12) . . . . ?
Cr2 O12 C53 C52 -8.1(14) . . . . ?
Cr2 O12 C53 C54 173.1(8) . . . . ?
O1 C6 C7 C8 -0.8(15) . . . . ?
O3 C15 C16 C17 6.5(13) . . . . ?
O5 C24 C25 C26 5.7(11) . . . . ?
O7 C33 C34 C35 5.1(11) . . . . ?
O9 C42 C43 C44 8.7(18) . . . . ?
O11 C51 C52 C53 5.9(15) . . . . ?
N1 C1 C2 C3 0.4(15) . . . . ?
N2 C10 C11 C12 3.0(14) . . . . ?
N3 C19 C20 C21 1.8(13) . . . . ?
N4 C28 C29 C30 3.0(11) . . . . ?
N5 C37 C38 C39 1.1(14) . . . . ?
N6 C46 C47 C48 1.9(15) . . . . ?
C1 N1 C5 C4 -3.1(13) . . . . ?
C1 C2 C3 C4 -2.9(13) . . . . ?
C1 C2 C3 C6 177.6(8) . . . . ?
C2 C3 C4 C5 2.4(12) . . . . ?
C2 C3 C6 O1 -163.5(8) . . . . ?
C2 C3 C6 C7 18.2(12) . . . . ?
C3 C4 C5 N1 0.6(12) . . . . ?
C3 C6 C7 C8 177.3(8) . . . . ?
C4 C3 C6 O1 17.1(10) . . . . ?
C4 C3 C6 C7 -161.2(8) . . . . ?
C5 N1 C1 C2 2.6(14) . . . . ?
C6 C3 C4 C5 -178.1(7) . . . . ?
C6 C7 C8 O2 -2.8(16) . . . . ?
C6 C7 C8 C9 179.6(9) . . . . ?
C10 N2 C14 C13 -3.5(13) . . . . ?
C10 C11 C12 C13 -3.0(12) . . . . ?
C10 C11 C12 C15 177.2(8) . . . . ?
C11 C12 C13 C14 0.0(12) . . . . ?
C11 C12 C15 O3 -161.9(7) . . . . ?
C11 C12 C15 C16 20.8(12) . . . . ?
C12 C13 C14 N2 3.3(13) . . . . ?
C12 C15 C16 C17 -176.5(8) . . . . ?
C13 C12 C15 O3 18.4(10) . . . . ?
C13 C12 C15 C16 -158.9(8) . . . . ?
C14 N2 C10 C11 0.3(14) . . . . ?
C15 C12 C13 C14 179.8(7) . . . . ?
C15 C16 C17 O4 -7.4(14) . . . . ?
C15 C16 C17 C18 169.3(9) . . . . ?
C19 N3 C23 C22 0.0(11) . . . . ?
C19 C20 C21 C22 -0.5(12) . . . . ?
C19 C20 C21 C24 -178.9(7) . . . . ?
C20 C21 C22 C23 -1.1(10) . . . . ?
C20 C21 C24 O5 27.7(9) . . . . ?
C20 C21 C24 C25 -153.2(7) . . . . ?
C21 C22 C23 N3 1.3(11) . . . . ?
C21 C24 C25 C26 -173.3(6) . . . . ?
C22 C21 C24 O5 -150.7(6) . . . . ?
C22 C21 C24 C25 28.5(10) . . . . ?
C23 N3 C19 C20 -1.5(12) . . . . ?
C24 C21 C22 C23 177.3(6) . . . . ?
C24 C25 C26 O6 -6.6(11) . . . . ?
C24 C25 C26 C27 171.8(7) . . . . ?
C28 N4 C32 C31 -4.2(11) . . . . ?
C28 C29 C30 C31 -3.5(10) . . . . ?
C28 C29 C30 C33 177.3(6) . . . . ?
C29 C30 C31 C32 0.3(11) . . . . ?
C29 C30 C33 O7 -157.1(6) . . . . ?
C29 C30 C33 C34 22.9(10) . . . . ?
C30 C31 C32 N4 3.7(12) . . . . ?
C30 C33 C34 C35 -174.8(7) . . . . ?
C31 C30 C33 O7 23.7(9) . . . . ?
C31 C30 C33 C34 -156.4(7) . . . . ?
C32 N4 C28 C29 0.8(11) . . . . ?
C33 C30 C31 C32 179.6(7) . . . . ?
C33 C34 C35 O8 -8.3(12) . . . . ?
C33 C34 C35 C36 173.3(7) . . . . ?
C37 N5 C41 C40 -1.6(12) . . . . ?
C37 C38 C39 C40 -3.4(13) . . . . ?
C37 C38 C39 C42 179.0(8) . . . . ?
C38 C39 C40 C41 3.3(12) . . . . ?
C38 C39 C42 O9 -161.1(8) . . . . ?
C38 C39 C42 C43 23.6(13) . . . . ?
C39 C40 C41 N5 -0.7(13) . . . . ?
C39 C42 C43 C44 -176.6(10) . . . . ?
C40 C39 C42 O9 21.3(11) . . . . ?
C40 C39 C42 C43 -154.0(9) . . . . ?
C41 N5 C37 C38 1.5(13) . . . . ?
C42 C39 C40 C41 -179.1(8) . . . . ?
C42 C43 C44 O10 -7(2) . . . . ?
C42 C43 C44 C45 170.3(12) . . . . ?
C46 N6 C50 C49 0.2(12) . . . . ?
C46 C47 C48 C49 -2.6(14) . . . . ?
C46 C47 C48 C51 178.5(8) . . . . ?
C47 C48 C49 C50 2.0(13) . . . . ?
C47 C48 C51 O11 14.7(10) . . . . ?
C47 C48 C51 C52 -160.7(8) . . . . ?
C48 C49 C50 N6 -0.9(14) . . . . ?
C48 C51 C52 C53 -179.4(8) . . . . ?
C49 C48 C51 O11 -164.2(8) . . . . ?
C49 C48 C51 C52 20.5(12) . . . . ?
C50 N6 C46 C47 -0.7(13) . . . . ?
C51 C48 C49 C50 -179.1(8) . . . . ?
C51 C52 C53 O12 -6.2(16) . . . . ?
C51 C52 C53 C54 172.5(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 5 0 0.0476 3.9938 5.0035 -0.0049 -0.0788 -0.3332 0.0111
-4 -5 0 0.0476 -3.9938 -5.0035 0.0049 0.0788 0.3332 -0.0111
0 0 -1 0.2017 0.0016 -0.0022 -0.9998 0.0029 -0.0028 -0.0628
0 0 1 0.2017 -0.0016 0.0022 0.9998 -0.0029 0.0028 0.0628
-1 1 0 0.0328 -1.0025 0.9997 -0.0037 0.0713 -0.0253 0.0044
1 -1 0 0.0328 1.0025 -0.9997 0.0037 -0.0713 0.0253 -0.0044

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id 'HOC 94-1'
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_DIFMX01_eb4223              
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*2.00
RESPONSE: Please see the _refine_special_details section of the CIF.
;
####################################################################### 
# 
# 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 1457379'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
# local name 2015ncs0622
_audit_creation_date             2016-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C216 H192 Cl6 Cr8 Cu6 N24 O48, 6(Cl)'
_chemical_formula_sum            'C216 H192 Cl12 Cr8 Cu6 N24 O48'
_chemical_formula_weight         5114.56
_chemical_absolute_configuration ?
_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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   41.329(14)
_cell_length_b                   41.329(14)
_cell_length_c                   31.056(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     53046(40)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47838
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      25.1
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             10440
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            115032
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.368
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'

_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_radiation_wavelength     0.71075

_diffrn_source                   'Rotating Anode'
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'

_diffrn_ambient_temperature      100(2)
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                11161
_reflns_number_total             23152
_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       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.117
_refine_diff_density_rms         0.021
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.432(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.767
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         23152
_refine_ls_number_restraints     1461
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      0.793
_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)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.568(12) 0.432(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C13-C14 = C41-C40
 1.45 with sigma of 0.005
 C41-C40
 1.45 with sigma of 0.005
 C11-C12
 1.45 with sigma of 0.005
 C50-C49
 1.48 with sigma of 0.005
 C11-C10
 1.48 with sigma of 0.005
 C37-C38
 1.48 with sigma of 0.01
 C12-C13
 1.48 with sigma of 0.01
4. Restrained planarity
 O11, C46, C47, C48, C49
 with sigma of 0.001
 O1, O2, C1, C2, C3, C4
 with sigma of 0.001
5. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C4) = Uanis(C5)
Uanis(C40) = Uanis(C39)
7. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
8.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C6(H6), C7(H7), C17(H17), C18(H18), C15(H15), C16(H16),
 C34(H34), C33(H33), C36(H36), C35(H35), C52(H52), C51(H51), C54A(H54A),
 C53A(H53A), C3(H3), C12(H12), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C30(H30), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48)
8.b Fitted hexagon refined as free rotating group:
 N1(C8,C9,C5,C6,C7), N2(C17,C18,C14,C15,C16), N4(C34,C33,C32,C36,C35), N6(C52,
 C51,C50,C54A,C53A)
8.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C28(H28A,H28B,
 H28C), C37(H37A,H37B,H37C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.62781(2) 0.62781(2) 0.5000 0.1605(4) Uani 1 2 d S TU P . .
Cu2 Cu 0.40736(2) 0.59764(2) 0.32435(2) 0.1425(3) Uani 1 1 d . U . . .
Cr1 Cr 0.60702(2) 0.60137(2) 0.21961(3) 0.1313(3) Uani 1 1 d . U . . .
Cr2 Cr 0.45696(2) 0.75542(2) 0.50496(3) 0.1201(3) Uani 1 1 d . U . . .
Cl1 Cl 0.58103(3) 0.58103(3) 0.5000 0.1497(7) Uani 1 2 d S TU P . .
Cl4 Cl 0.37639(4) 0.63148(5) 0.26121(8) 0.2166(8) Uani 1 1 d . U . . .
O1 O 0.59641(9) 0.59101(8) 0.15976(13) 0.1596(12) Uani 1 1 d . U . . .
O2 O 0.56192(7) 0.60365(5) 0.23242(11) 0.1231(10) Uani 1 1 d . U . . .
O3 O 0.60789(9) 0.64596(10) 0.20454(15) 0.1607(14) Uani 1 1 d . U . . .
O4 O 0.61728(6) 0.60909(8) 0.27793(12) 0.1232(10) Uani 1 1 d . U . . .
O5 O 0.65578(7) 0.59762(8) 0.20566(10) 0.1223(10) Uani 1 1 d . U . . .
O6 O 0.60648(7) 0.55478(7) 0.23606(11) 0.1227(10) Uani 1 1 d . U . . .
O7 O 0.47437(9) 0.78458(7) 0.54893(14) 0.1420(12) Uani 1 1 d . U . . .
O8 O 0.49887(8) 0.73158(6) 0.50341(14) 0.1348(11) Uani 1 1 d . U . . .
O9 O 0.47218(8) 0.78459(7) 0.46247(15) 0.1202(11) Uani 1 1 d . U . . .
O10 O 0.44166(7) 0.72520(6) 0.46072(13) 0.1230(10) Uani 1 1 d . U . . .
O11 O 0.41500(7) 0.77764(6) 0.50640(12) 0.1277(10) Uani 1 1 d . U . . .
O12 O 0.44161(6) 0.72371(5) 0.54665(11) 0.1116(9) Uani 1 1 d . U . . .
N1 N 0.44837(4) 0.59598(7) 0.28579(11) 0.1389(15) Uani 1 1 d . U . . .
C8 C 0.44785(5) 0.59129(7) 0.24147(11) 0.1473(19) Uani 1 1 d G U . . .
H8 H 0.4278 0.5883 0.2270 0.177 Uiso 1 1 calc R . . . .
C9 C 0.47664(7) 0.59095(8) 0.21834(9) 0.1401(17) Uani 1 1 d G U . . .
H9 H 0.4763 0.5878 0.1881 0.168 Uiso 1 1 calc R . . . .
C5 C 0.50595(5) 0.59530(7) 0.23952(10) 0.1111(9) Uani 1 1 d G U . . .
C6 C 0.50646(4) 0.59998(7) 0.28384(11) 0.1102(14) Uani 1 1 d G U . . .
H6 H 0.5265 0.6030 0.2983 0.132 Uiso 1 1 calc R . . . .
C7 C 0.47767(6) 0.60032(7) 0.30697(9) 0.1384(17) Uani 1 1 d G U . . .
H7 H 0.4780 0.6035 0.3373 0.166 Uiso 1 1 calc R . . . .
N2 N 0.62276(7) 0.63358(9) 0.43296(11) 0.1464(14) Uani 1 1 d . U . . .
C17 C 0.61633(7) 0.60586(6) 0.40911(14) 0.1437(18) Uani 1 1 d G U . . .
H17 H 0.6143 0.5855 0.4232 0.172 Uiso 1 1 calc R . . . .
C18 C 0.61284(8) 0.60786(7) 0.36467(14) 0.1515(18) Uani 1 1 d G U . . .
H18 H 0.6085 0.5889 0.3484 0.182 Uiso 1 1 calc R . . . .
C14 C 0.61577(9) 0.63759(10) 0.34409(11) 0.1478(18) Uani 1 1 d DG U . . .
C15 C 0.62219(8) 0.66531(7) 0.36795(14) 0.160(2) Uani 1 1 d G U . . .
H15 H 0.6242 0.6856 0.3539 0.192 Uiso 1 1 calc R . . . .
C16 C 0.62568(7) 0.66331(7) 0.41239(14) 0.1427(19) Uani 1 1 d G U . . .
H16 H 0.6301 0.6823 0.4287 0.171 Uiso 1 1 calc R . . . .
N3 N 0.60483(6) 0.44489(8) 0.29702(11) 0.0951(10) Uani 1 1 d . U . . .
N4 N 0.59467(6) 0.66392(6) 0.51060(10) 0.1278(12) Uani 1 1 d . U . . .
C34 C 0.60115(6) 0.69141(7) 0.53489(11) 0.1398(17) Uani 1 1 d G U . . .
H34 H 0.6219 0.6943 0.5474 0.168 Uiso 1 1 calc R . . . .
C33 C 0.57725(8) 0.71464(6) 0.54087(10) 0.1444(19) Uani 1 1 d G U . . .
H33 H 0.5817 0.7334 0.5575 0.173 Uiso 1 1 calc R . . . .
C32 C 0.54686(6) 0.71037(5) 0.52255(11) 0.1089(14) Uani 1 1 d G U . . .
C36 C 0.54037(6) 0.68287(6) 0.49826(10) 0.1101(12) Uani 1 1 d G U . . .
H36 H 0.5196 0.6800 0.4857 0.132 Uiso 1 1 calc R . . . .
C35 C 0.56428(7) 0.65965(5) 0.49229(9) 0.1200(15) Uani 1 1 d G U . . .
H35 H 0.5599 0.6409 0.4757 0.144 Uiso 1 1 calc R . . . .
N5 N 0.41933(8) 0.64026(7) 0.35608(17) 0.1125(12) Uani 1 1 d . U . . .
N6 N 0.40419(7) 0.63315(5) 0.63745(10) 0.1585(18) Uani 1 1 d . U . . .
C52 C 0.43009(6) 0.63791(6) 0.60960(12) 0.157(2) Uani 1 1 d G U . . .
H52 H 0.4462 0.6216 0.6066 0.188 Uiso 1 1 calc R . . . .
C51 C 0.43245(6) 0.66647(7) 0.58617(11) 0.157(2) Uani 1 1 d G U . . .
H51 H 0.4502 0.6697 0.5671 0.189 Uiso 1 1 calc R . . . .
C50 C 0.40892(7) 0.69027(5) 0.59059(10) 0.1162(14) Uani 1 1 d DG U . . .
C54A C 0.38302(6) 0.68551(5) 0.61843(10) 0.1213(14) Uani 1 1 d G U . . .
H54A H 0.3669 0.7018 0.6215 0.146 Uiso 1 1 calc R . . . .
C53A C 0.38066(6) 0.65695(6) 0.64186(10) 0.1161(15) Uani 1 1 d G U . . .
H53A H 0.3630 0.6537 0.6609 0.139 Uiso 1 1 calc R . . . .
C1 C 0.5568(2) 0.57032(10) 0.1050(2) 0.240(4) Uani 1 1 d . U . . .
H1A H 0.5478 0.5881 0.0879 0.359 Uiso 1 1 calc GR . . . .
H1B H 0.5401 0.5540 0.1101 0.359 Uiso 1 1 calc GR . . . .
H1C H 0.5749 0.5605 0.0893 0.359 Uiso 1 1 calc GR . . . .
C2 C 0.56873(13) 0.58314(7) 0.14735(18) 0.1379(18) Uani 1 1 d . U . . .
C3 C 0.53765(13) 0.58452(8) 0.17357(19) 0.1470(18) Uani 1 1 d . U . . .
H3 H 0.5178 0.5779 0.1608 0.176 Uiso 1 1 calc R . . . .
C4 C 0.53788(11) 0.59514(7) 0.21509(18) 0.1111(9) Uani 1 1 d . U . . .
C10 C 0.5911(2) 0.70284(15) 0.2176(3) 0.220(3) Uani 1 1 d D U . . .
H10A H 0.5675 0.7048 0.2157 0.329 Uiso 1 1 calc GR . . . .
H10B H 0.6007 0.7074 0.1894 0.329 Uiso 1 1 calc GR . . . .
H10C H 0.5994 0.7184 0.2387 0.329 Uiso 1 1 calc GR . . . .
C11 C 0.5998(2) 0.66970(15) 0.2310(3) 0.194(3) Uani 1 1 d D U . . .
C12 C 0.60701(13) 0.66974(12) 0.2768(2) 0.1489(19) Uani 1 1 d D U . . .
H12 H 0.6081 0.6891 0.2931 0.179 Uiso 1 1 calc R . . . .
C13 C 0.61284(10) 0.63641(13) 0.29699(17) 0.1313(15) Uani 1 1 d D U . . .
C19 C 0.70749(11) 0.57974(16) 0.2014(2) 0.184(3) Uani 1 1 d . U . . .
H19A H 0.7086 0.5804 0.1699 0.275 Uiso 1 1 calc GR . . . .
H19B H 0.7217 0.5626 0.2122 0.275 Uiso 1 1 calc GR . . . .
H19C H 0.7145 0.6006 0.2131 0.275 Uiso 1 1 calc GR . . . .
C20 C 0.67374(11) 0.57326(12) 0.21497(19) 0.1386(19) Uani 1 1 d . U . . .
C21 C 0.66126(9) 0.54552(11) 0.23897(18) 0.1393(19) Uani 1 1 d . U . . .
H21 H 0.6770 0.5326 0.2532 0.167 Uiso 1 1 calc R . . . .
C22 C 0.63066(9) 0.53599(10) 0.24338(14) 0.0948(11) Uani 1 1 d . U . . .
C23 C 0.62263(8) 0.50441(10) 0.25881(14) 0.1038(13) Uani 1 1 d . U . . .
C24 C 0.64362(7) 0.47547(9) 0.25938(16) 0.1075(14) Uani 1 1 d . U . . .
H24 H 0.6642 0.4758 0.2457 0.129 Uiso 1 1 calc R . . . .
C25 C 0.63322(8) 0.44864(9) 0.27956(15) 0.1034(13) Uani 1 1 d . U . . .
H25 H 0.6478 0.4309 0.2812 0.124 Uiso 1 1 calc R . . . .
C26 C 0.58619(11) 0.46771(11) 0.29906(17) 0.1267(16) Uani 1 1 d . U . . .
H26 H 0.5668 0.4653 0.3152 0.152 Uiso 1 1 calc R . . . .
C27 C 0.59267(10) 0.49935(10) 0.27715(17) 0.1346(18) Uani 1 1 d . U . . .
H27 H 0.5765 0.5156 0.2759 0.161 Uiso 1 1 calc R . . . .
C28 C 0.50579(16) 0.80572(12) 0.60740(17) 0.175(3) Uani 1 1 d . U . . .
H28A H 0.5222 0.8215 0.5985 0.262 Uiso 1 1 calc GR . . . .
H28B H 0.5136 0.7939 0.6327 0.262 Uiso 1 1 calc GR . . . .
H28C H 0.4857 0.8170 0.6146 0.262 Uiso 1 1 calc GR . . . .
C29 C 0.49958(15) 0.78231(10) 0.57118(19) 0.1297(16) Uani 1 1 d . U . . .
C30 C 0.52568(13) 0.75691(14) 0.5589(2) 0.165(2) Uani 1 1 d . U . . .
H30 H 0.5462 0.7579 0.5727 0.198 Uiso 1 1 calc R . . . .
C31 C 0.52092(11) 0.73551(9) 0.53204(18) 0.1072(14) Uani 1 1 d . U . . .
C37 C 0.49295(13) 0.80483(10) 0.39943(17) 0.1405(18) Uani 1 1 d D U . . .
H37A H 0.5062 0.8180 0.4188 0.211 Uiso 1 1 calc GR . . . .
H37B H 0.4774 0.8187 0.3844 0.211 Uiso 1 1 calc GR . . . .
H37C H 0.5070 0.7941 0.3783 0.211 Uiso 1 1 calc GR . . . .
C38 C 0.47527(10) 0.78001(11) 0.4247(2) 0.1139(15) Uani 1 1 d D U . . .
C39 C 0.46747(9) 0.74967(9) 0.40205(17) 0.1161(11) Uani 1 1 d . U . . .
H39 H 0.4751 0.7464 0.3735 0.139 Uiso 1 1 calc R . . . .
C40 C 0.44895(10) 0.72558(10) 0.4219(2) 0.1161(11) Uani 1 1 d D U . . .
C41 C 0.43635(13) 0.69938(12) 0.3952(2) 0.1389(18) Uani 1 1 d D U . . .
C42 C 0.42948(9) 0.66812(10) 0.41811(18) 0.1173(14) Uani 1 1 d . U . . .
H42 H 0.4309 0.6678 0.4486 0.141 Uiso 1 1 calc R . . . .
C43 C 0.42198(10) 0.64242(13) 0.3990(2) 0.1404(19) Uani 1 1 d . U . . .
H43 H 0.4180 0.6236 0.4157 0.168 Uiso 1 1 calc R . . . .
C44 C 0.42906(12) 0.66437(13) 0.3357(2) 0.1442(18) Uani 1 1 d . U . . .
H44 H 0.4291 0.6632 0.3052 0.173 Uiso 1 1 calc R . . . .
C45 C 0.44043(9) 0.69450(10) 0.3558(2) 0.1148(15) Uani 1 1 d . U . . .
H45 H 0.4509 0.7104 0.3387 0.138 Uiso 1 1 calc R . . . .
C46 C 0.35992(10) 0.78903(8) 0.51747(15) 0.1289(18) Uani 1 1 d . U . . .
H46A H 0.3659 0.8105 0.5067 0.193 Uiso 1 1 calc GR . . . .
H46B H 0.3481 0.7913 0.5446 0.193 Uiso 1 1 calc GR . . . .
H46C H 0.3462 0.7781 0.4963 0.193 Uiso 1 1 calc GR . . . .
C47 C 0.38949(10) 0.76969(9) 0.52484(11) 0.1417(19) Uani 1 1 d . U . . .
C48 C 0.38947(10) 0.74012(8) 0.55459(12) 0.1086(13) Uani 1 1 d . U . . .
H48 H 0.3693 0.7352 0.5678 0.130 Uiso 1 1 calc R . . . .
C49 C 0.41388(12) 0.72020(9) 0.56464(14) 0.1216(15) Uani 1 1 d D U . . .
Cl2 Cl 0.68139(15) 0.68139(15) 0.5000 0.458(4) Uani 1 2 d S TU P . .
Cl3 Cl 0.44284(3) 0.56161(3) 0.39099(6) 0.1716(6) Uani 1 1 d . U . . .


_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
Cu1 Cl1 2.734(2) . ?
Cu1 N2 2.106(3) 7_556 ?
Cu1 N2 2.106(3) . ?
Cu1 N4 2.0520(19) 7_556 ?
Cu1 N4 2.0520(19) . ?
Cu2 Cl4 2.727(3) . ?
Cu2 N1 2.076(2) . ?
Cu2 N3 2.016(3) 3_665 ?
Cu2 N5 2.078(3) . ?
Cu2 N6 2.053(2) 8_666 ?
Cr1 O1 1.957(4) . ?
Cr1 O2 1.908(3) . ?
Cr1 O3 1.902(4) . ?
Cr1 O4 1.887(4) . ?
Cr1 O5 2.067(3) . ?
Cr1 O6 1.992(3) . ?
Cr2 O7 1.958(4) . ?
Cr2 O8 1.994(3) . ?
Cr2 O9 1.895(4) . ?
Cr2 O10 1.962(3) . ?
Cr2 O11 1.963(3) . ?
Cr2 O12 1.949(3) . ?
O1 C2 1.250(6) . ?
O2 C4 1.184(5) . ?
O3 C11 1.324(8) . ?
O4 C13 1.288(5) . ?
O5 C20 1.284(5) . ?
O6 C22 1.286(4) . ?
O7 C29 1.254(6) . ?
O8 C31 1.284(5) . ?
O9 C38 1.194(6) . ?
O10 C40 1.244(5) . ?
O11 C47 1.244(5) . ?
O12 C49 1.283(5) . ?
N1 C8 1.3900 . ?
N1 C7 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C4 1.522(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
N2 C17 1.3900 . ?
N2 C16 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C13 1.469(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
N3 Cu2 2.016(3) 3_665 ?
N3 C25 1.302(4) . ?
N3 C26 1.219(5) . ?
N4 C34 1.3900 . ?
N4 C35 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 C36 1.3900 . ?
C32 C31 1.522(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
N5 C43 1.339(6) . ?
N5 C44 1.246(6) . ?
N6 Cu2 2.053(2) 8_666 ?
N6 C52 1.3900 . ?
N6 C53A 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C50 1.3900 . ?
C50 C54A 1.3900 . ?
C50 C49 1.491(4) . ?
C54A H54A 0.9500 . ?
C54A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.502(8) . ?
C2 C3 1.522(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C11 1.475(6) . ?
C11 C12 1.452(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.533(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.482(6) . ?
C20 C21 1.461(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.332(5) . ?
C22 C23 1.429(5) . ?
C23 C24 1.478(5) . ?
C23 C27 1.379(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.344(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.498(6) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.506(6) . ?
C29 C30 1.553(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.232(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.485(6) . ?
C38 C39 1.474(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(6) . ?
C40 C41 1.458(4) . ?
C41 C42 1.501(7) . ?
C41 C45 1.253(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.256(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.470(7) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C47 1.478(5) . ?
C47 C48 1.532(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.339(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 Cl1 90.58(11) 7_556 . ?
N2 Cu1 Cl1 90.58(11) . . ?
N2 Cu1 N2 178.8(2) 7_556 . ?
N4 Cu1 Cl1 92.43(9) . . ?
N4 Cu1 Cl1 92.42(9) 7_556 . ?
N4 Cu1 N2 90.57(11) 7_556 7_556 ?
N4 Cu1 N2 90.57(11) . . ?
N4 Cu1 N2 89.38(11) . 7_556 ?
N4 Cu1 N2 89.38(11) 7_556 . ?
N4 Cu1 N4 175.15(19) 7_556 . ?
N1 Cu2 Cl4 89.17(11) . . ?
N1 Cu2 N5 96.16(13) . . ?
N3 Cu2 Cl4 91.55(11) 3_665 . ?
N3 Cu2 N1 86.12(11) 3_665 . ?
N3 Cu2 N5 176.58(17) 3_665 . ?
N3 Cu2 N6 90.42(11) 3_665 8_666 ?
N5 Cu2 Cl4 91.04(14) . . ?
N6 Cu2 Cl4 92.97(10) 8_666 . ?
N6 Cu2 N1 175.98(11) 8_666 . ?
N6 Cu2 N5 87.22(13) 8_666 . ?
O1 Cr1 O5 90.17(15) . . ?
O1 Cr1 O6 91.70(14) . . ?
O2 Cr1 O1 89.42(15) . . ?
O2 Cr1 O5 178.54(12) . . ?
O2 Cr1 O6 89.05(10) . . ?
O3 Cr1 O1 88.99(18) . . ?
O3 Cr1 O2 91.25(13) . . ?
O3 Cr1 O5 90.15(14) . . ?
O3 Cr1 O6 179.25(19) . . ?
O4 Cr1 O1 177.11(14) . . ?
O4 Cr1 O2 90.64(13) . . ?
O4 Cr1 O3 93.91(18) . . ?
O4 Cr1 O5 89.70(12) . . ?
O4 Cr1 O6 85.40(14) . . ?
O6 Cr1 O5 89.55(12) . . ?
O7 Cr2 O8 90.10(15) . . ?
O7 Cr2 O10 177.13(14) . . ?
O7 Cr2 O11 91.19(14) . . ?
O9 Cr2 O7 88.39(16) . . ?
O9 Cr2 O8 90.53(14) . . ?
O9 Cr2 O10 91.40(16) . . ?
O9 Cr2 O11 90.66(14) . . ?
O9 Cr2 O12 177.20(14) . . ?
O10 Cr2 O8 87.03(14) . . ?
O11 Cr2 O8 178.27(12) . . ?
O11 Cr2 O10 91.68(13) . . ?
O12 Cr2 O7 94.03(15) . . ?
O12 Cr2 O8 88.08(13) . . ?
O12 Cr2 O10 86.11(13) . . ?
O12 Cr2 O11 90.69(12) . . ?
C2 O1 Cr1 123.7(4) . . ?
C4 O2 Cr1 135.3(3) . . ?
C11 O3 Cr1 124.1(4) . . ?
C13 O4 Cr1 123.9(3) . . ?
C20 O5 Cr1 125.1(2) . . ?
C22 O6 Cr1 128.4(2) . . ?
C29 O7 Cr2 130.1(3) . . ?
C31 O8 Cr2 122.5(3) . . ?
C38 O9 Cr2 128.2(3) . . ?
C40 O10 Cr2 126.4(3) . . ?
C47 O11 Cr2 129.5(3) . . ?
C49 O12 Cr2 131.0(3) . . ?
C8 N1 Cu2 124.27(17) . . ?
C8 N1 C7 120.0 . . ?
C7 N1 Cu2 115.72(17) . . ?
N1 C8 H8 120.0 . . ?
C9 C8 N1 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C5 120.0 . . ?
C5 C9 H9 120.0 . . ?
C9 C5 C4 121.3(3) . . ?
C6 C5 C9 120.0 . . ?
C6 C5 C4 118.7(3) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
N1 C7 H7 120.0 . . ?
C6 C7 N1 120.0 . . ?
C6 C7 H7 120.0 . . ?
C17 N2 Cu1 116.9(2) . . ?
C17 N2 C16 120.0 . . ?
C16 N2 Cu1 123.1(2) . . ?
N2 C17 H17 120.0 . . ?
C18 C17 N2 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C14 120.0 . . ?
C14 C18 H18 120.0 . . ?
C18 C14 C13 114.9(4) . . ?
C15 C14 C18 120.0 . . ?
C15 C14 C13 125.0(4) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
N2 C16 H16 120.0 . . ?
C15 C16 N2 120.0 . . ?
C15 C16 H16 120.0 . . ?
C25 N3 Cu2 120.3(3) . 3_665 ?
C26 N3 Cu2 119.6(3) . 3_665 ?
C26 N3 C25 119.9(4) . . ?
C34 N4 Cu1 123.57(17) . . ?
C34 N4 C35 120.0 . . ?
C35 N4 Cu1 116.43(17) . . ?
N4 C34 H34 120.0 . . ?
N4 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 C31 118.1(3) . . ?
C36 C32 C33 120.0 . . ?
C36 C32 C31 121.8(3) . . ?
C32 C36 H36 120.0 . . ?
C32 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
N4 C35 H35 120.0 . . ?
C36 C35 N4 120.0 . . ?
C36 C35 H35 120.0 . . ?
C43 N5 Cu2 123.2(4) . . ?
C44 N5 Cu2 120.9(4) . . ?
C44 N5 C43 115.1(4) . . ?
C52 N6 Cu2 120.21(16) . 8_666 ?
C52 N6 C53A 120.0 . . ?
C53A N6 Cu2 119.61(16) . 8_666 ?
N6 C52 H52 120.0 . . ?
N6 C52 C51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 C54A 120.0 . . ?
C51 C50 C49 116.0(3) . . ?
C54A C50 C49 124.0(3) . . ?
C50 C54A H54A 120.0 . . ?
C53A C54A C50 120.0 . . ?
C53A C54A H54A 120.0 . . ?
N6 C53A H53A 120.0 . . ?
C54A C53A N6 120.0 . . ?
C54A C53A H53A 120.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 131.4(6) . . ?
O1 C2 C3 126.7(5) . . ?
C1 C2 C3 101.9(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.6 . . ?
O2 C4 C5 120.0(5) . . ?
O2 C4 C3 122.1(5) . . ?
C3 C4 C5 117.9(4) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
O3 C11 C10 125.0(7) . . ?
O3 C11 C12 123.8(6) . . ?
C12 C11 C10 109.0(6) . . ?
C11 C12 H12 122.2 . . ?
C11 C12 C13 115.6(5) . . ?
C13 C12 H12 122.2 . . ?
O4 C13 C14 118.4(4) . . ?
O4 C13 C12 128.5(5) . . ?
C14 C13 C12 113.0(5) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
O5 C20 C19 109.8(4) . . ?
O5 C20 C21 121.7(4) . . ?
C21 C20 C19 128.3(5) . . ?
C20 C21 H21 115.9 . . ?
C22 C21 C20 128.3(4) . . ?
C22 C21 H21 115.9 . . ?
O6 C22 C21 122.8(4) . . ?
O6 C22 C23 115.5(3) . . ?
C21 C22 C23 121.7(4) . . ?
C22 C23 C24 127.4(3) . . ?
C27 C23 C22 119.1(4) . . ?
C27 C23 C24 113.5(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
N3 C25 C24 125.5(3) . . ?
N3 C25 H25 117.2 . . ?
C24 C25 H25 117.2 . . ?
N3 C26 H26 118.7 . . ?
N3 C26 C27 122.6(4) . . ?
C27 C26 H26 118.7 . . ?
C23 C27 C26 118.7(4) . . ?
C23 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
O7 C29 C28 120.4(4) . . ?
O7 C29 C30 119.5(5) . . ?
C28 C29 C30 119.9(5) . . ?
C29 C30 H30 118.6 . . ?
C31 C30 C29 122.7(6) . . ?
C31 C30 H30 118.6 . . ?
O8 C31 C32 106.2(4) . . ?
C30 C31 O8 132.4(5) . . ?
C30 C31 C32 120.6(5) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
O9 C38 C37 117.6(5) . . ?
O9 C38 C39 125.5(5) . . ?
C39 C38 C37 116.2(5) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(5) . . ?
C40 C39 H39 119.5 . . ?
O10 C40 C39 124.6(4) . . ?
O10 C40 C41 117.0(5) . . ?
C39 C40 C41 118.3(5) . . ?
C40 C41 C42 116.0(5) . . ?
C45 C41 C40 128.7(5) . . ?
C45 C41 C42 110.5(4) . . ?
C41 C42 H42 118.3 . . ?
C43 C42 C41 123.4(6) . . ?
C43 C42 H42 118.3 . . ?
N5 C43 H43 118.4 . . ?
C42 C43 N5 123.2(6) . . ?
C42 C43 H43 118.4 . . ?
N5 C44 H44 117.8 . . ?
N5 C44 C45 124.5(6) . . ?
C45 C44 H44 117.8 . . ?
C41 C45 C44 120.5(5) . . ?
C41 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
O11 C47 C46 119.1(4) . . ?
O11 C47 C48 119.3(3) . . ?
C46 C47 C48 121.6(4) . . ?
C47 C48 H48 115.5 . . ?
C49 C48 C47 129.1(4) . . ?
C49 C48 H48 115.5 . . ?
O12 C49 C50 116.9(4) . . ?
O12 C49 C48 120.1(4) . . ?
C48 C49 C50 122.2(4) . . ?

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
Cu1 N2 C17 C18 -179.73(18) . . . . ?
Cu1 N2 C16 C15 179.71(19) . . . . ?
Cu1 N4 C34 C33 -179.4(2) . . . . ?
Cu1 N4 C35 C36 179.45(19) . . . . ?
Cu2 N1 C8 C9 179.2(2) . . . . ?
Cu2 N1 C7 C6 -179.26(18) . . . . ?
Cu2 N3 C25 C24 177.9(4) 3_665 . . . ?
Cu2 N3 C26 C27 -176.0(4) 3_665 . . . ?
Cu2 N5 C43 C42 179.4(3) . . . . ?
Cu2 N5 C44 C45 -175.0(3) . . . . ?
Cu2 N6 C52 C51 -175.22(19) 8_666 . . . ?
Cu2 N6 C53A C54A 175.25(19) 8_666 . . . ?
Cr1 O1 C2 C1 -170.85(17) . . . . ?
Cr1 O1 C2 C3 9.15(17) . . . . ?
Cr1 O2 C4 C5 167.8(2) . . . . ?
Cr1 O2 C4 C3 -11.1(2) . . . . ?
Cr1 O3 C11 C10 -161.5(6) . . . . ?
Cr1 O3 C11 C12 37.3(10) . . . . ?
Cr1 O4 C13 C14 168.2(3) . . . . ?
Cr1 O4 C13 C12 -16.6(6) . . . . ?
Cr1 O5 C20 C19 -178.0(4) . . . . ?
Cr1 O5 C20 C21 -3.0(8) . . . . ?
Cr1 O6 C22 C21 -2.9(7) . . . . ?
Cr1 O6 C22 C23 174.0(3) . . . . ?
Cr2 O7 C29 C28 -171.8(4) . . . . ?
Cr2 O7 C29 C30 13.0(8) . . . . ?
Cr2 O8 C31 C32 173.3(2) . . . . ?
Cr2 O8 C31 C30 -17.4(9) . . . . ?
Cr2 O9 C38 C37 -169.7(3) . . . . ?
Cr2 O9 C38 C39 0.4(7) . . . . ?
Cr2 O10 C40 C39 -5.7(6) . . . . ?
Cr2 O10 C40 C41 176.1(3) . . . . ?
Cr2 O11 C47 C46 -173.9(3) . . . . ?
Cr2 O11 C47 C48 6.1(3) . . . . ?
Cr2 O12 C49 C50 171.5(2) . . . . ?
Cr2 O12 C49 C48 1.6(5) . . . . ?
O1 C2 C3 C4 0.00(3) . . . . ?
O2 Cr1 O4 C13 -70.0(3) . . . . ?
O3 Cr1 O4 C13 21.3(3) . . . . ?
O3 C11 C12 C13 -22.6(10) . . . . ?
O5 Cr1 O4 C13 111.5(3) . . . . ?
O5 C20 C21 C22 21.8(10) . . . . ?
O6 Cr1 O4 C13 -159.0(3) . . . . ?
O6 C22 C23 C24 163.0(4) . . . . ?
O6 C22 C23 C27 -19.9(7) . . . . ?
O7 Cr2 O9 C38 165.3(5) . . . . ?
O7 C29 C30 C31 -10.9(10) . . . . ?
O8 Cr2 O9 C38 75.2(5) . . . . ?
O9 C38 C39 C40 14.2(7) . . . . ?
O10 Cr2 O9 C38 -11.8(4) . . . . ?
O10 C40 C41 C42 -26.8(6) . . . . ?
O10 C40 C41 C45 -179.6(6) . . . . ?
O11 Cr2 O9 C38 -103.5(4) . . . . ?
O11 C47 C48 C49 -0.01(10) . . . . ?
N1 C8 C9 C5 0.0 . . . . ?
C8 N1 C7 C6 0.0 . . . . ?
C8 C9 C5 C6 0.0 . . . . ?
C8 C9 C5 C4 -179.8(2) . . . . ?
C9 C5 C6 C7 0.0 . . . . ?
C9 C5 C4 O2 168.62(18) . . . . ?
C9 C5 C4 C3 -12.4(2) . . . . ?
C5 C6 C7 N1 0.0 . . . . ?
C6 C5 C4 O2 -11.2(3) . . . . ?
C6 C5 C4 C3 167.78(15) . . . . ?
C7 N1 C8 C9 0.0 . . . . ?
N2 C17 C18 C14 0.0 . . . . ?
C17 N2 C16 C15 0.0 . . . . ?
C17 C18 C14 C15 0.0 . . . . ?
C17 C18 C14 C13 177.7(3) . . . . ?
C18 C14 C15 C16 0.0 . . . . ?
C18 C14 C13 O4 -19.7(5) . . . . ?
C18 C14 C13 C12 164.4(3) . . . . ?
C14 C15 C16 N2 0.0 . . . . ?
C15 C14 C13 O4 157.9(3) . . . . ?
C15 C14 C13 C12 -18.0(5) . . . . ?
C16 N2 C17 C18 0.0 . . . . ?
N3 C26 C27 C23 -8.8(8) . . . . ?
N4 C34 C33 C32 0.0 . . . . ?
C34 N4 C35 C36 0.0 . . . . ?
C34 C33 C32 C36 0.0 . . . . ?
C34 C33 C32 C31 176.7(3) . . . . ?
C33 C32 C36 C35 0.0 . . . . ?
C33 C32 C31 O8 162.9(3) . . . . ?
C33 C32 C31 C30 -8.0(7) . . . . ?
C32 C36 C35 N4 0.0 . . . . ?
C36 C32 C31 O8 -20.6(5) . . . . ?
C36 C32 C31 C30 168.6(5) . . . . ?
C35 N4 C34 C33 0.0 . . . . ?
N5 C44 C45 C41 -10.9(8) . . . . ?
N6 C52 C51 C50 0.0 . . . . ?
C52 N6 C53A C54A 0.0 . . . . ?
C52 C51 C50 C54A 0.0 . . . . ?
C52 C51 C50 C49 179.1(3) . . . . ?
C51 C50 C54A C53A 0.0 . . . . ?
C51 C50 C49 O12 -11.6(4) . . . . ?
C51 C50 C49 C48 158.1(2) . . . . ?
C50 C54A C53A N6 0.0 . . . . ?
C54A C50 C49 O12 167.5(3) . . . . ?
C54A C50 C49 C48 -22.8(4) . . . . ?
C53A N6 C52 C51 0.0 . . . . ?
C1 C2 C3 C4 180.000(18) . . . . ?
C2 C3 C4 O2 0.00(3) . . . . ?
C2 C3 C4 C5 -179.0(2) . . . . ?
C4 C5 C6 C7 179.8(2) . . . . ?
C10 C11 C12 C13 173.6(5) . . . . ?
C11 C12 C13 O4 12.3(8) . . . . ?
C11 C12 C13 C14 -172.4(5) . . . . ?
C13 C14 C15 C16 -177.5(4) . . . . ?
C19 C20 C21 C22 -164.2(6) . . . . ?
C20 C21 C22 O6 -18.7(9) . . . . ?
C20 C21 C22 C23 164.5(5) . . . . ?
C21 C22 C23 C24 -20.0(8) . . . . ?
C21 C22 C23 C27 157.1(5) . . . . ?
C22 C23 C24 C25 172.6(5) . . . . ?
C22 C23 C27 C26 -171.1(4) . . . . ?
C23 C24 C25 N3 4.4(7) . . . . ?
C24 C23 C27 C26 6.4(7) . . . . ?
C25 N3 C26 C27 8.1(7) . . . . ?
C26 N3 C25 C24 -6.2(7) . . . . ?
C27 C23 C24 C25 -4.7(7) . . . . ?
C28 C29 C30 C31 173.9(6) . . . . ?
C29 C30 C31 O8 14.5(11) . . . . ?
C29 C30 C31 C32 -177.5(5) . . . . ?
C31 C32 C36 C35 -176.5(3) . . . . ?
C37 C38 C39 C40 -175.5(4) . . . . ?
C38 C39 C40 O10 -10.8(6) . . . . ?
C38 C39 C40 C41 167.4(4) . . . . ?
C39 C40 C41 C42 154.9(4) . . . . ?
C39 C40 C41 C45 2.0(8) . . . . ?
C40 C41 C42 C43 -171.9(4) . . . . ?
C40 C41 C45 C44 172.2(5) . . . . ?
C41 C42 C43 N5 0.0(7) . . . . ?
C42 C41 C45 C44 18.2(7) . . . . ?
C43 N5 C44 C45 -4.7(7) . . . . ?
C44 N5 C43 C42 9.3(7) . . . . ?
C45 C41 C42 C43 -14.3(7) . . . . ?
C46 C47 C48 C49 179.99(7) . . . . ?
C47 C48 C49 O12 -3.9(3) . . . . ?
C47 C48 C49 C50 -173.2(3) . . . . ?
C49 C50 C54A C53A -179.0(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.223 -0.980 -0.164 35113.0 11717.4 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.568(12)
2 0.432(12)
####################################################################### 
# 
# 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_CrL3
_database_code_depnum_ccdc_archive 'CCDC 1457380'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
# local name eb4251
_audit_creation_date             2014-11-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.11.03 svn.r3071 for OlexSys, GUI svn.r4932)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Cr1 N3 O6'
_chemical_formula_sum            'C27 H24 Cr N3 O6'
_chemical_formula_weight         538.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 O4 N8 Mn Cr B F'
_chemical_oxdiff_usercomment     '@ 120 K HOC 177-1'
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.6411(3)
_cell_length_b                   17.6411(3)
_cell_length_c                   27.0463(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7289.3(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    50908
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.8220
_cell_measurement_theta_min      3.2240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3348
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of acetonitrile and methanol by slow evaporation'
_exptl_crystal_size_max          0.4611
_exptl_crystal_size_mid          0.1589
_exptl_crystal_size_min          0.1306
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            102466
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.195
_diffrn_reflns_theta_min         2.771
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -56.00   41.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -57.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   54.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -99.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   54.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -99.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega  -12.00   85.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   57.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega  -59.00   46.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -77.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  8 omega   -8.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   38.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega    2.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -125.0000  -57.2193 68

#__ type_ start__ end____ width___ exp.time_
 10 omega   -8.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   38.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 11 omega  -17.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   77.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
 12 omega  -69.00  -24.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  126.0000   74.7124 45

#__ type_ start__ end____ width___ exp.time_
 13 omega    3.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -127.0000  105.7205 68

#__ type_ start__ end____ width___ exp.time_
 14 omega  -11.00   61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -110.0000   -4.8096 72

#__ type_ start__ end____ width___ exp.time_
 15 omega   -6.00   64.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -116.0000  173.6326 70

#__ type_ start__ end____ width___ exp.time_
 16 omega  -56.00   41.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -57.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
 17 omega  -20.00   54.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
 18 omega  -11.00   21.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -109.0000   14.7692 32

#__ type_ start__ end____ width___ exp.time_
 19 omega   -9.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -112.0000  -98.5684 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0408351000
_diffrn_orient_matrix_UB_12      0.0022953000
_diffrn_orient_matrix_UB_13      0.0039821000
_diffrn_orient_matrix_UB_21      0.0209164000
_diffrn_orient_matrix_UB_22      0.0463236000
_diffrn_orient_matrix_UB_23      0.0009821000
_diffrn_orient_matrix_UB_31      -0.0070726000
_diffrn_orient_matrix_UB_32      -0.0020921000
_diffrn_orient_matrix_UB_33      0.0259029000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4803
_reflns_number_total             5148
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         5148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0158P)²+36.9366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C5(H5), C55(H55), C57(H57), C1(H1), C2(H2), C54(H54),
 C52(H52), C51(H51)
2.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr51 Cr 0.3333 0.6667 0.50251(2) 0.01136(11) Uani 1 3 d S T P . .
Cr1 Cr 1.0000 1.0000 0.62654(2) 0.01147(11) Uani 1 3 d S T P . .
O2 O 0.97648(9) 1.07563(9) 0.66886(5) 0.0149(3) Uani 1 1 d . . . . .
O51 O 0.43393(9) 0.69808(9) 0.54532(5) 0.0147(3) Uani 1 1 d . . . . .
O52 O 0.36524(9) 0.59744(9) 0.46015(5) 0.0147(3) Uani 1 1 d . . . . .
O1 O 0.89927(9) 0.97492(9) 0.58529(5) 0.0152(3) Uani 1 1 d . . . . .
N1 N 0.62343(12) 0.87321(12) 0.49246(7) 0.0212(4) Uani 1 1 d . . . . .
C6 C 0.83552(12) 0.98574(11) 0.59772(7) 0.0127(3) Uani 1 1 d . . . . .
C3 C 0.76033(12) 0.94760(12) 0.56213(7) 0.0132(3) Uani 1 1 d . . . . .
C4 C 0.68001(13) 0.94262(13) 0.57124(7) 0.0169(4) Uani 1 1 d . . . . .
H4 H 0.6702 0.9646 0.6012 0.020 Uiso 1 1 calc R . . . .
C8 C 0.90473(12) 1.07548(11) 0.67211(7) 0.0126(3) Uani 1 1 d . . . . .
C58 C 0.43026(12) 0.58611(12) 0.46433(7) 0.0131(3) Uani 1 1 d . . . . .
C56 C 0.49066(12) 0.67353(12) 0.54047(7) 0.0131(3) Uani 1 1 d . . . . .
N51 N 0.67357(14) 0.75242(14) 0.66128(7) 0.0285(4) Uani 1 1 d . . . . .
C7 C 0.83324(12) 1.03052(12) 0.63962(7) 0.0146(3) Uani 1 1 d . . . . .
H7 H 0.7806 1.0308 0.6467 0.018 Uiso 1 1 calc R . . . .
C59 C 0.43811(13) 0.52993(13) 0.42547(7) 0.0178(4) Uani 1 1 d . . . . .
H59A H 0.3869 0.4709 0.4269 0.027 Uiso 1 1 calc GR . . . .
H59B H 0.4913 0.5267 0.4313 0.027 Uiso 1 1 calc GR . . . .
H59C H 0.4413 0.5553 0.3928 0.027 Uiso 1 1 calc GR . . . .
C5 C 0.61488(13) 0.90498(13) 0.53568(8) 0.0197(4) Uani 1 1 d . . . . .
H5 H 0.5604 0.9015 0.5425 0.024 Uiso 1 1 calc R . . . .
C55 C 0.69418(14) 0.73624(15) 0.61664(8) 0.0240(4) Uani 1 1 d . . . . .
H55 H 0.7505 0.7424 0.6124 0.029 Uiso 1 1 calc R . . . .
C57 C 0.49269(12) 0.62112(13) 0.50269(7) 0.0157(3) Uani 1 1 d . . . . .
H57 H 0.5388 0.6081 0.5027 0.019 Uiso 1 1 calc R . . . .
C1 C 0.70073(14) 0.87842(14) 0.48425(8) 0.0211(4) Uani 1 1 d . . . . .
H1 H 0.7085 0.8560 0.4539 0.025 Uiso 1 1 calc R . . . .
C2 C 0.77034(13) 0.91456(13) 0.51736(7) 0.0174(4) Uani 1 1 d . . . . .
H2 H 0.8239 0.9167 0.5096 0.021 Uiso 1 1 calc R . . . .
C54 C 0.63888(13) 0.71094(13) 0.57590(8) 0.0185(4) Uani 1 1 d . . . . .
H54 H 0.6568 0.6995 0.5450 0.022 Uiso 1 1 calc R . . . .
C52 C 0.53533(14) 0.72245(15) 0.62737(7) 0.0220(4) Uani 1 1 d . . . . .
H52 H 0.4808 0.7199 0.6324 0.026 Uiso 1 1 calc R . . . .
C53 C 0.55660(12) 0.70269(12) 0.58137(7) 0.0149(3) Uani 1 1 d . . . . .
C51 C 0.59501(17) 0.74593(17) 0.66573(8) 0.0301(5) Uani 1 1 d . . . . .
H51 H 0.5792 0.7582 0.6971 0.036 Uiso 1 1 calc R . . . .
C9 C 0.89884(13) 1.12882(13) 0.71360(7) 0.0169(4) Uani 1 1 d . . . . .
H9A H 0.8969 1.1009 0.7452 0.025 Uiso 1 1 calc GR . . . .
H9B H 0.8456 1.1326 0.7098 0.025 Uiso 1 1 calc GR . . . .
H9C H 0.9501 1.1878 0.7128 0.025 Uiso 1 1 calc GR . . . .


_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
Cr51 O51 1.9528(14) 2_665 ?
Cr51 O51 1.9528(14) 3_565 ?
Cr51 O51 1.9528(14) . ?
Cr51 O52 1.9514(14) 3_565 ?
Cr51 O52 1.9514(14) 2_665 ?
Cr51 O52 1.9514(14) . ?
Cr1 O2 1.9535(14) . ?
Cr1 O2 1.9535(14) 2_765 ?
Cr1 O2 1.9535(14) 3_675 ?
Cr1 O1 1.9522(14) 2_765 ?
Cr1 O1 1.9523(14) . ?
Cr1 O1 1.9523(14) 3_675 ?
O2 C8 1.267(2) . ?
O51 C56 1.281(2) . ?
O52 C58 1.264(2) . ?
O1 C6 1.276(2) . ?
N1 C5 1.337(3) . ?
N1 C1 1.339(3) . ?
C6 C3 1.499(2) . ?
C6 C7 1.393(3) . ?
C3 C4 1.397(3) . ?
C3 C2 1.393(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C8 C7 1.411(3) . ?
C8 C9 1.501(2) . ?
C58 C59 1.498(3) . ?
C58 C57 1.411(3) . ?
C56 C57 1.390(3) . ?
C56 C53 1.498(3) . ?
N51 C55 1.332(3) . ?
N51 C51 1.338(3) . ?
C7 H7 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C5 H5 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.389(3) . ?
C57 H57 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.391(3) . ?
C2 H2 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.392(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(3) . ?
C52 C51 1.386(3) . ?
C51 H51 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O51 Cr51 O51 88.43(6) 3_565 . ?
O51 Cr51 O51 88.43(6) 2_665 3_565 ?
O51 Cr51 O51 88.43(6) 2_665 . ?
O52 Cr51 O51 179.56(6) . 2_665 ?
O52 Cr51 O51 91.38(6) 3_565 2_665 ?
O52 Cr51 O51 91.16(5) . . ?
O52 Cr51 O51 91.16(5) 2_665 2_665 ?
O52 Cr51 O51 91.16(5) 3_565 3_565 ?
O52 Cr51 O51 179.55(6) 2_665 3_565 ?
O52 Cr51 O51 91.38(6) 2_665 . ?
O52 Cr51 O51 179.55(7) 3_565 . ?
O52 Cr51 O51 91.38(6) . 3_565 ?
O52 Cr51 O52 89.03(6) 3_565 2_665 ?
O52 Cr51 O52 89.03(6) 3_565 . ?
O52 Cr51 O52 89.03(6) 2_665 . ?
O2 Cr1 O2 89.14(6) . 2_765 ?
O2 Cr1 O2 89.14(6) 3_675 2_765 ?
O2 Cr1 O2 89.14(6) . 3_675 ?
O1 Cr1 O2 90.55(5) . . ?
O1 Cr1 O2 89.72(6) 2_765 3_675 ?
O1 Cr1 O2 90.55(6) 3_675 3_675 ?
O1 Cr1 O2 90.55(6) 2_765 2_765 ?
O1 Cr1 O2 178.82(6) 3_675 2_765 ?
O1 Cr1 O2 178.82(6) 2_765 . ?
O1 Cr1 O2 89.72(6) 3_675 . ?
O1 Cr1 O2 178.82(6) . 3_675 ?
O1 Cr1 O2 89.72(6) . 2_765 ?
O1 Cr1 O1 90.59(6) . 3_675 ?
O1 Cr1 O1 90.59(6) 2_765 . ?
O1 Cr1 O1 90.59(6) 2_765 3_675 ?
C8 O2 Cr1 126.31(12) . . ?
C56 O51 Cr51 126.60(12) . . ?
C58 O52 Cr51 127.95(12) . . ?
C6 O1 Cr1 125.86(12) . . ?
C5 N1 C1 116.16(18) . . ?
O1 C6 C3 114.32(16) . . ?
O1 C6 C7 125.20(17) . . ?
C7 C6 C3 120.46(16) . . ?
C4 C3 C6 123.86(17) . . ?
C2 C3 C6 118.51(17) . . ?
C2 C3 C4 117.64(17) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.64(18) . . ?
C5 C4 H4 120.7 . . ?
O2 C8 C7 124.67(17) . . ?
O2 C8 C9 115.63(16) . . ?
C7 C8 C9 119.69(17) . . ?
O52 C58 C59 115.69(16) . . ?
O52 C58 C57 124.61(17) . . ?
C57 C58 C59 119.70(17) . . ?
O51 C56 C57 125.78(17) . . ?
O51 C56 C53 114.35(16) . . ?
C57 C56 C53 119.81(17) . . ?
C55 N51 C51 116.43(19) . . ?
C6 C7 C8 123.65(17) . . ?
C6 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N1 C5 C4 124.53(19) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
N51 C55 H55 117.8 . . ?
N51 C55 C54 124.4(2) . . ?
C54 C55 H55 117.8 . . ?
C58 C57 H57 118.1 . . ?
C56 C57 C58 123.88(17) . . ?
C56 C57 H57 118.1 . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.08(19) . . ?
C2 C1 H1 118.0 . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 118.95(18) . . ?
C1 C2 H2 120.5 . . ?
C55 C54 H54 120.7 . . ?
C55 C54 C53 118.51(19) . . ?
C53 C54 H54 120.7 . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 118.9(2) . . ?
C54 C53 C56 123.21(17) . . ?
C54 C53 C52 117.76(18) . . ?
C52 C53 C56 119.03(18) . . ?
N51 C51 C52 123.9(2) . . ?
N51 C51 H51 118.0 . . ?
C52 C51 H51 118.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
Cr51 O51 C56 C57 1.8(3) . . . . ?
Cr51 O51 C56 C53 -175.48(12) . . . . ?
Cr51 O52 C58 C59 -179.25(12) . . . . ?
Cr51 O52 C58 C57 1.8(3) . . . . ?
Cr1 O2 C8 C7 -11.1(3) . . . . ?
Cr1 O2 C8 C9 169.76(12) . . . . ?
Cr1 O1 C6 C3 -170.50(11) . . . . ?
Cr1 O1 C6 C7 11.1(3) . . . . ?
O2 C8 C7 C6 -4.8(3) . . . . ?
O51 C56 C57 C58 -1.1(3) . . . . ?
O51 C56 C53 C54 -156.66(18) . . . . ?
O51 C56 C53 C52 23.6(3) . . . . ?
O52 C58 C57 C56 -0.8(3) . . . . ?
O1 C6 C3 C4 172.05(17) . . . . ?
O1 C6 C3 C2 -7.6(2) . . . . ?
O1 C6 C7 C8 4.8(3) . . . . ?
N1 C1 C2 C3 0.2(3) . . . . ?
C6 C3 C4 C5 -179.30(18) . . . . ?
C6 C3 C2 C1 179.51(18) . . . . ?
C3 C6 C7 C8 -173.52(17) . . . . ?
C3 C4 C5 N1 -0.6(3) . . . . ?
C4 C3 C2 C1 -0.1(3) . . . . ?
N51 C55 C54 C53 0.8(3) . . . . ?
C7 C6 C3 C4 -9.5(3) . . . . ?
C7 C6 C3 C2 170.89(18) . . . . ?
C59 C58 C57 C56 -179.70(18) . . . . ?
C5 N1 C1 C2 -0.4(3) . . . . ?
C55 N51 C51 C52 1.1(4) . . . . ?
C55 C54 C53 C56 -178.28(18) . . . . ?
C55 C54 C53 C52 1.5(3) . . . . ?
C57 C56 C53 C54 25.9(3) . . . . ?
C57 C56 C53 C52 -153.86(19) . . . . ?
C1 N1 C5 C4 0.6(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C53 C56 C57 C58 175.98(17) . . . . ?
C53 C52 C51 N51 1.2(4) . . . . ?
C51 N51 C55 C54 -2.1(4) . . . . ?
C51 C52 C53 C56 177.4(2) . . . . ?
C51 C52 C53 C54 -2.4(3) . . . . ?
C9 C8 C7 C6 174.28(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4 -1 37 0.2265 -4.2562 -1.4017 37.0457 -0.0295 -0.1176 0.9926
5 19 -2 0.0710 4.8012 18.7044 -1.9872 0.2311 0.9649 -0.1246
-5 -19 1 0.0675 -4.7415 -18.7615 1.2892 -0.2316 -0.9670 0.1062
-25 14 -1 0.0712 -24.8011 13.9866 -0.6502 -0.9832 0.1285 0.1293
2 0 -38 0.2186 2.0973 0.0734 -37.9429 -0.0653 0.0100 -0.9978
25 -14 5 0.0738 24.5726 -14.0039 5.0669 0.9915 -0.1298 -0.0132
2 -1 5 0.2008 2.0000 -1.0000 5.0002 0.0993 0.0004 0.1175
4 -2 -5 0.1704 3.9999 -1.9999 -5.0003 0.1388 -0.0139 -0.1536
-3 5 0 0.0771 -3.0000 5.0000 0.0000 -0.1110 0.1689 0.0108
3 -5 0 0.0771 3.0000 -5.0000 -0.0000 0.1110 -0.1689 -0.0108
3 -5 2 0.1081 3.0000 -5.0000 2.0001 0.1190 -0.1669 0.0411
0 2 5 0.1889 0.0000 2.0000 5.0003 0.0245 0.0976 0.1253
5 4 0 0.0677 5.0000 4.0000 -0.0000 0.2134 0.2899 -0.0437
1 0 0 0.0510 1.0000 0.0000 -0.0000 0.0408 0.0209 -0.0071
-1 0 0 0.0795 -1.0000 -0.0000 0.0000 -0.0408 -0.0209 0.0071
1 -5 -3 0.1192 1.0000 -5.0000 -3.0002 0.0174 -0.2136 -0.0743

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id 'HOC 177-1'
_olex2_submission_special_instructions 'No special instructions were received'




